Molecule SMILES: O=C1NC2C1CCC2=O
Rotational constants A, B, C (GHz): 3.15825, 1.44777, 1.18754
Dipole moment mu (Debye): 1.4547
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1027.2839
Zero-point vibrational energy (Hartree): 0.125782
Internal energy at 0 K (Hartree): -437.936618
Internal energy at 298.15 K (Hartree): -437.929174
Enthalpy at 298.15 K (Hartree): -437.92823
Free energy at 298.15 K (Hartree): -437.968947
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1657.2864095041
Atomization energy at 298.15 K (kcal/mol): -1666.835841466
Atomization enthalpy at 298.15 K (kcal/mol): -1675.725761469
Atomization free energy at 298.15 K (kcal/mol): -1547.810561855