Molecule SMILES: CC1(CC1)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.14179, 1.45863, 1.12089
Dipole moment mu (Debye): 1.9379
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1173.324
Zero-point vibrational energy (Hartree): 0.158568
Internal energy at 0 K (Hartree): -419.223863
Internal energy at 298.15 K (Hartree): -419.214648
Enthalpy at 298.15 K (Hartree): -419.213704
Free energy at 298.15 K (Hartree): -419.257675
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1824.9216738
Atomization energy at 298.15 K (kcal/mol): -1836.0254455551
Atomization enthalpy at 298.15 K (kcal/mol): -1846.6943535731
Atomization free energy at 298.15 K (kcal/mol): -1696.267896093