Molecule SMILES: O=C1C2C3N2C1C31CO1
Rotational constants A, B, C (GHz): 3.39653, 1.6118, 1.32798
Dipole moment mu (Debye): 3.3553
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 931.6427
Zero-point vibrational energy (Hartree): 0.10094
Internal energy at 0 K (Hartree): -436.609128
Internal energy at 298.15 K (Hartree): -436.602591
Enthalpy at 298.15 K (Hartree): -436.601647
Free energy at 298.15 K (Hartree): -436.640116
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1452.126107008
Atomization energy at 298.15 K (kcal/mol): -1460.4675841451
Atomization enthalpy at 298.15 K (kcal/mol): -1468.171512138
Atomization free energy at 298.15 K (kcal/mol): -1355.179731562