Molecule SMILES: O=C1C2NC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.56283, 2.01314, 1.50842
Dipole moment mu (Debye): 3.6207
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1373
Electronic spatial extent r2 (Bohr^2): 871.2719
Zero-point vibrational energy (Hartree): 0.102919
Internal energy at 0 K (Hartree): -436.690943
Internal energy at 298.15 K (Hartree): -436.684375
Enthalpy at 298.15 K (Hartree): -436.683431
Free energy at 298.15 K (Hartree): -436.72194
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1503.465755843
Atomization energy at 298.15 K (kcal/mol): -1511.7877802011
Atomization enthalpy at 298.15 K (kcal/mol): -1519.491708194
Atomization free energy at 298.15 K (kcal/mol): -1406.5250279781