Molecule SMILES: CCCNC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.36961, 0.77307, 0.69039
Dipole moment mu (Debye): 2.582
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1698.7861
Zero-point vibrational energy (Hartree): 0.169933
Internal energy at 0 K (Hartree): -440.300096
Internal energy at 298.15 K (Hartree): -440.290117
Enthalpy at 298.15 K (Hartree): -440.289173
Free energy at 298.15 K (Hartree): -440.336724
Heat capacity at 298.15 K (cal/mol K): 35.004
Atomization energy at 0 K (kcal/mol): -1884.686885978
Atomization energy at 298.15 K (kcal/mol): -1896.1997936011
Atomization enthalpy at 298.15 K (kcal/mol): -1907.461697624
Atomization free energy at 298.15 K (kcal/mol): -1751.166775976