Molecule SMILES: N=C1NC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.86677, 1.45583, 0.99842
Dipole moment mu (Debye): 1.8655
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1109.3386
Zero-point vibrational energy (Hartree): 0.114054
Internal energy at 0 K (Hartree): -454.010282
Internal energy at 298.15 K (Hartree): -454.002591
Enthalpy at 298.15 K (Hartree): -454.001647
Free energy at 298.15 K (Hartree): -454.043075
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1554.907061136
Atomization energy at 298.15 K (kcal/mol): -1563.412318122
Atomization enthalpy at 298.15 K (kcal/mol): -1571.70924212
Atomization free energy at 298.15 K (kcal/mol): -1452.09975163