Molecule SMILES: CCC1CCC1C(N)=O
Rotational constants A, B, C (GHz): 2.23512, 1.20805, 0.96985
Dipole moment mu (Debye): 3.3693
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1347.2305
Zero-point vibrational energy (Hartree): 0.193689
Internal energy at 0 K (Hartree): -404.382652
Internal energy at 298.15 K (Hartree): -404.372283
Enthalpy at 298.15 K (Hartree): -404.371339
Free energy at 298.15 K (Hartree): -404.419002
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -2072.8247518311
Atomization energy at 298.15 K (kcal/mol): -2085.8706639411
Atomization enthalpy at 298.15 K (kcal/mol): -2098.318559974
Atomization free energy at 298.15 K (kcal/mol): -1926.0152562271