Molecule SMILES: CC1CC11C2CN2C1=O
Rotational constants A, B, C (GHz): 2.64978, 1.51436, 1.17301
Dipole moment mu (Debye): 4.2196
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1097.8228
Zero-point vibrational energy (Hartree): 0.147225
Internal energy at 0 K (Hartree): -401.918193
Internal energy at 298.15 K (Hartree): -401.909977
Enthalpy at 298.15 K (Hartree): -401.909033
Free energy at 298.15 K (Hartree): -401.950972
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1782.057789028
Atomization energy at 298.15 K (kcal/mol): -1792.9005170391
Atomization enthalpy at 298.15 K (kcal/mol): -1802.976429052
Atomization free energy at 298.15 K (kcal/mol): -1659.7493823291