Molecule SMILES: CC1(CCC1)NC=O
Rotational constants A, B, C (GHz): 3.74032, 1.44901, 1.41682
Dipole moment mu (Debye): 3.5458
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 987.5669
Zero-point vibrational energy (Hartree): 0.16519
Internal energy at 0 K (Hartree): -365.084672
Internal energy at 298.15 K (Hartree): -365.076206
Enthalpy at 298.15 K (Hartree): -365.075261
Free energy at 298.15 K (Hartree): -365.117523
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1790.0302908731
Atomization energy at 298.15 K (kcal/mol): -1801.6040668691
Atomization enthalpy at 298.15 K (kcal/mol): -1812.272974887
Atomization free energy at 298.15 K (kcal/mol): -1663.5232214551