Molecule SMILES: OC1CC2C1N2CC=O
Rotational constants A, B, C (GHz): 4.45355, 0.84107, 0.82701
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1409.8767
Zero-point vibrational energy (Hartree): 0.145572
Internal energy at 0 K (Hartree): -439.028725
Internal energy at 298.15 K (Hartree): -439.019926
Enthalpy at 298.15 K (Hartree): -439.018982
Free energy at 298.15 K (Hartree): -439.063227
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1714.7417610531
Atomization energy at 298.15 K (kcal/mol): -1725.2180238081
Atomization enthalpy at 298.15 K (kcal/mol): -1735.293935821
Atomization free energy at 298.15 K (kcal/mol): -1593.2585286891