Molecule SMILES: CCCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.78488, 1.38988, 1.0875
Dipole moment mu (Debye): 2.189
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1186.9501
Zero-point vibrational energy (Hartree): 0.188419
Internal energy at 0 K (Hartree): -366.239046
Internal energy at 298.15 K (Hartree): -366.229719
Enthalpy at 298.15 K (Hartree): -366.228775
Free energy at 298.15 K (Hartree): -366.273319
Heat capacity at 298.15 K (cal/mol K): 34.173
Atomization energy at 0 K (kcal/mol): -1886.558745325
Atomization energy at 298.15 K (kcal/mol): -1899.3693415601
Atomization enthalpy at 298.15 K (kcal/mol): -1911.224869097
Atomization free energy at 298.15 K (kcal/mol): -1747.5730319331