Molecule SMILES: CC1(CC1)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.83288, 1.30489, 0.97312
Dipole moment mu (Debye): 1.2734
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1235.9212
Zero-point vibrational energy (Hartree): 0.158734
Internal energy at 0 K (Hartree): -419.223541
Internal energy at 298.15 K (Hartree): -419.214218
Enthalpy at 298.15 K (Hartree): -419.213273
Free energy at 298.15 K (Hartree): -419.258349
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1824.7196159021
Atomization energy at 298.15 K (kcal/mol): -1835.7556166851
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4238971941
Atomization free energy at 298.15 K (kcal/mol): -1696.6908371591