Molecule SMILES: CC1C2NC1(C=O)C2=O
Rotational constants A, B, C (GHz): 1.94438, 1.83043, 1.16332
Dipole moment mu (Debye): 3.2187
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1075.4397
Zero-point vibrational energy (Hartree): 0.122838
Internal energy at 0 K (Hartree): -437.835377
Internal energy at 298.15 K (Hartree): -437.827069
Enthalpy at 298.15 K (Hartree): -437.826124
Free energy at 298.15 K (Hartree): -437.86853
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1593.756770835
Atomization energy at 298.15 K (kcal/mol): -1602.764035021
Atomization enthalpy at 298.15 K (kcal/mol): -1611.653327515
Atomization free energy at 298.15 K (kcal/mol): -1484.7979906021