Molecule SMILES: N=C1OC2CCC1CO2
Rotational constants A, B, C (GHz): 2.57368, 1.73197, 1.70229
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 924.0721
Zero-point vibrational energy (Hartree): 0.151784
Internal energy at 0 K (Hartree): -439.118055
Internal energy at 298.15 K (Hartree): -439.111143
Enthalpy at 298.15 K (Hartree): -439.110198
Free energy at 298.15 K (Hartree): -439.149394
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1770.7971400231
Atomization energy at 298.15 K (kcal/mol): -1782.457512261
Atomization enthalpy at 298.15 K (kcal/mol): -1792.532796765
Atomization free energy at 298.15 K (kcal/mol): -1647.329096692