Molecule SMILES: CCCN(CC=O)C=O
Rotational constants A, B, C (GHz): 1.67434, 1.08412, 0.70781
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1613.7461
Zero-point vibrational energy (Hartree): 0.168234
Internal energy at 0 K (Hartree): -440.320051
Internal energy at 298.15 K (Hartree): -440.30953
Enthalpy at 298.15 K (Hartree): -440.308586
Free energy at 298.15 K (Hartree): -440.357408
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1897.208828073
Atomization energy at 298.15 K (kcal/mol): -1908.3816258181
Atomization enthalpy at 298.15 K (kcal/mol): -1919.643529841
Atomization free energy at 298.15 K (kcal/mol): -1764.1461721321