Molecule SMILES: O=CC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.19114, 1.71304, 1.16179
Dipole moment mu (Debye): 6.0803
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1054.0287
Zero-point vibrational energy (Hartree): 0.122826
Internal energy at 0 K (Hartree): -437.844314
Internal energy at 298.15 K (Hartree): -437.836139
Enthalpy at 298.15 K (Hartree): -437.835194
Free energy at 298.15 K (Hartree): -437.877805
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1599.364818768
Atomization energy at 298.15 K (kcal/mol): -1608.455541651
Atomization enthalpy at 298.15 K (kcal/mol): -1617.344834145
Atomization free energy at 298.15 K (kcal/mol): -1490.618136577