Molecule SMILES: OCC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 2.981, 1.16093, 1.1396
Dipole moment mu (Debye): 3.7076
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1157.5137
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -439.063827
Internal energy at 298.15 K (Hartree): -439.055526
Enthalpy at 298.15 K (Hartree): -439.054582
Free energy at 298.15 K (Hartree): -439.097257
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1736.768581971
Atomization energy at 298.15 K (kcal/mol): -1747.557344208
Atomization enthalpy at 298.15 K (kcal/mol): -1757.633256221
Atomization free energy at 298.15 K (kcal/mol): -1614.6126599591