Molecule SMILES: O=C1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.53213, 2.27664, 2.16528
Dipole moment mu (Debye): 2.7489
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 687.7051
Zero-point vibrational energy (Hartree): 0.097348
Internal energy at 0 K (Hartree): -398.592367
Internal energy at 298.15 K (Hartree): -398.586552
Enthalpy at 298.15 K (Hartree): -398.585608
Free energy at 298.15 K (Hartree): -398.622206
Heat capacity at 298.15 K (cal/mol K): 22.482
Atomization energy at 0 K (kcal/mol): -1345.4564796071
Atomization energy at 298.15 K (kcal/mol): -1353.361837989
Atomization enthalpy at 298.15 K (kcal/mol): -1360.473397486
Atomization free energy at 298.15 K (kcal/mol): -1256.9162147251