Molecule SMILES: CC1C2NC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.41473, 1.71497, 1.24955
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1043.5266
Zero-point vibrational energy (Hartree): 0.147593
Internal energy at 0 K (Hartree): -401.906453
Internal energy at 298.15 K (Hartree): -401.898482
Enthalpy at 298.15 K (Hartree): -401.897538
Free energy at 298.15 K (Hartree): -401.938928
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1774.690833368
Atomization energy at 298.15 K (kcal/mol): -1785.6873010841
Atomization enthalpy at 298.15 K (kcal/mol): -1795.763213097
Atomization free energy at 298.15 K (kcal/mol): -1652.191663933