Molecule SMILES: OCC1N2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.85757, 1.17784, 0.98842
Dipole moment mu (Debye): 1.6559
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1220.5567
Zero-point vibrational energy (Hartree): 0.147402
Internal energy at 0 K (Hartree): -438.996194
Internal energy at 298.15 K (Hartree): -438.987721
Enthalpy at 298.15 K (Hartree): -438.986777
Free energy at 298.15 K (Hartree): -439.030175
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1694.328265774
Atomization energy at 298.15 K (kcal/mol): -1705.0090964631
Atomization enthalpy at 298.15 K (kcal/mol): -1715.085008476
Atomization free energy at 298.15 K (kcal/mol): -1572.518101221