Molecule SMILES: CCCC1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.09327, 1.00972, 0.7521
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1580.1005
Zero-point vibrational energy (Hartree): 0.1922
Internal energy at 0 K (Hartree): -404.336678
Internal energy at 298.15 K (Hartree): -404.326297
Enthalpy at 298.15 K (Hartree): -404.325352
Free energy at 298.15 K (Hartree): -404.373335
Heat capacity at 298.15 K (cal/mol K): 37.088
Atomization energy at 0 K (kcal/mol): -2043.9756530651
Atomization energy at 298.15 K (kcal/mol): -2057.0140350671
Atomization enthalpy at 298.15 K (kcal/mol): -2069.461303591
Atomization free energy at 298.15 K (kcal/mol): -1897.3588027241