Molecule SMILES: O=C1C2C3C1CN23
Rotational constants A, B, C (GHz): 6.00253, 2.93625, 2.54992
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 53.3
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 543.3087
Zero-point vibrational energy (Hartree): 0.091365
Internal energy at 0 K (Hartree): -323.317575
Internal energy at 298.15 K (Hartree): -323.312598
Enthalpy at 298.15 K (Hartree): -323.311653
Free energy at 298.15 K (Hartree): -323.346146
Heat capacity at 298.15 K (cal/mol K): 19.389
Atomization energy at 0 K (kcal/mol): -1213.54593019
Atomization energy at 298.15 K (kcal/mol): -1221.08858837
Atomization enthalpy at 298.15 K (kcal/mol): -1227.607151862
Atomization free energy at 298.15 K (kcal/mol): -1133.593125973