Molecule SMILES: CC1CC2C(O)C(=N)N12
Rotational constants A, B, C (GHz): 2.43395, 1.6344, 1.27803
Dipole moment mu (Debye): 3.7102
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1062.6673
Zero-point vibrational energy (Hartree): 0.159675
Internal energy at 0 K (Hartree): -419.167497
Internal energy at 298.15 K (Hartree): -419.159019
Enthalpy at 298.15 K (Hartree): -419.158075
Free energy at 298.15 K (Hartree): -419.200462
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1789.5515015061
Atomization energy at 298.15 K (kcal/mol): -1801.1177473941
Atomization enthalpy at 298.15 K (kcal/mol): -1811.786655412
Atomization free energy at 298.15 K (kcal/mol): -1660.3662236761