Molecule SMILES: CC1(CCC1O)NC=O
Rotational constants A, B, C (GHz): 2.95895, 1.13116, 1.03686
Dipole moment mu (Debye): 2.3547
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1235.9283
Zero-point vibrational energy (Hartree): 0.169799
Internal energy at 0 K (Hartree): -440.30231
Internal energy at 298.15 K (Hartree): -440.292726
Enthalpy at 298.15 K (Hartree): -440.291782
Free energy at 298.15 K (Hartree): -440.336597
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1886.0761909041
Atomization energy at 298.15 K (kcal/mol): -1897.8369645821
Atomization enthalpy at 298.15 K (kcal/mol): -1909.0988686051
Atomization free energy at 298.15 K (kcal/mol): -1751.087082333