Molecule SMILES: CC1CN2C1C2C(N)=O
Rotational constants A, B, C (GHz): 3.29848, 1.19373, 1.08614
Dipole moment mu (Debye): 1.9141
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1191.35
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -419.192672
Internal energy at 298.15 K (Hartree): -419.183703
Enthalpy at 298.15 K (Hartree): -419.182758
Free energy at 298.15 K (Hartree): -419.226849
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1805.3490405811
Atomization energy at 298.15 K (kcal/mol): -1816.60717955
Atomization enthalpy at 298.15 K (kcal/mol): -1827.275460059
Atomization free energy at 298.15 K (kcal/mol): -1676.9243036591