Molecule SMILES: CC1CC1C1NC1CO
Rotational constants A, B, C (GHz): 3.93642, 0.79035, 0.71734
Dipole moment mu (Debye): 2.3622
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1641.0475
Zero-point vibrational energy (Hartree): 0.194131
Internal energy at 0 K (Hartree): -404.303296
Internal energy at 298.15 K (Hartree): -404.293453
Enthalpy at 298.15 K (Hartree): -404.292509
Free energy at 298.15 K (Hartree): -404.339097
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -2023.028147627
Atomization energy at 298.15 K (kcal/mol): -2036.4041294711
Atomization enthalpy at 298.15 K (kcal/mol): -2048.852025504
Atomization free energy at 298.15 K (kcal/mol): -1875.874149582