Molecule SMILES: O=C1C2CCC(=O)C1N2
Rotational constants A, B, C (GHz): 2.40626, 1.74376, 1.38682
Dipole moment mu (Debye): 3.5326
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 967.6625
Zero-point vibrational energy (Hartree): 0.125793
Internal energy at 0 K (Hartree): -437.898243
Internal energy at 298.15 K (Hartree): -437.890972
Enthalpy at 298.15 K (Hartree): -437.890028
Free energy at 298.15 K (Hartree): -437.930193
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1633.2057516291
Atomization energy at 298.15 K (kcal/mol): -1642.8637426481
Atomization enthalpy at 298.15 K (kcal/mol): -1651.753662651
Atomization free energy at 298.15 K (kcal/mol): -1523.492078069