Molecule SMILES: CCC1C(C)CN1C=O
Rotational constants A, B, C (GHz): 1.89884, 1.38078, 0.85834
Dipole moment mu (Debye): 4.3271
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1403.8995
Zero-point vibrational energy (Hartree): 0.193404
Internal energy at 0 K (Hartree): -404.370879
Internal energy at 298.15 K (Hartree): -404.360824
Enthalpy at 298.15 K (Hartree): -404.35988
Free energy at 298.15 K (Hartree): -404.406424
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -2065.4370883741
Atomization energy at 298.15 K (kcal/mol): -2078.6800383101
Atomization enthalpy at 298.15 K (kcal/mol): -2091.127934343
Atomization free energy at 298.15 K (kcal/mol): -1918.1224480251