Molecule SMILES: CC12NC1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.62151, 1.70273, 1.17436
Dipole moment mu (Debye): 5.5044
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1035.1206
Zero-point vibrational energy (Hartree): 0.123612
Internal energy at 0 K (Hartree): -437.900021
Internal energy at 298.15 K (Hartree): -437.891937
Enthalpy at 298.15 K (Hartree): -437.890993
Free energy at 298.15 K (Hartree): -437.932698
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1634.321462631
Atomization energy at 298.15 K (kcal/mol): -1643.469288833
Atomization enthalpy at 298.15 K (kcal/mol): -1652.359208836
Atomization free energy at 298.15 K (kcal/mol): -1525.0639881141