Molecule SMILES: CC1CCC=CNC1=O
Rotational constants A, B, C (GHz): 2.40006, 1.57576, 1.01868
Dipole moment mu (Debye): 2.8619
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1189.7861
Zero-point vibrational energy (Hartree): 0.173161
Internal energy at 0 K (Hartree): -403.203687
Internal energy at 298.15 K (Hartree): -403.195155
Enthalpy at 298.15 K (Hartree): -403.194211
Free energy at 298.15 K (Hartree): -403.2368
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1960.8652235601
Atomization energy at 298.15 K (kcal/mol): -1973.2867642151
Atomization enthalpy at 298.15 K (kcal/mol): -1984.548668238
Atomization free energy at 298.15 K (kcal/mol): -1825.3954430951