Molecule SMILES: CC(=O)N1CC1CC=O
Rotational constants A, B, C (GHz): 3.04002, 1.0321, 0.82514
Dipole moment mu (Debye): 4.9218
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1380.7106
Zero-point vibrational energy (Hartree): 0.144667
Internal energy at 0 K (Hartree): -439.096533
Internal energy at 298.15 K (Hartree): -439.086775
Enthalpy at 298.15 K (Hartree): -439.085831
Free energy at 298.15 K (Hartree): -439.132416
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1757.2918913251
Atomization energy at 298.15 K (kcal/mol): -1767.166372949
Atomization enthalpy at 298.15 K (kcal/mol): -1777.242284962
Atomization free energy at 298.15 K (kcal/mol): -1636.67524889