Molecule SMILES: O=C1COCC1C1CN1
Rotational constants A, B, C (GHz): 3.0173, 1.24176, 0.92679
Dipole moment mu (Debye): 1.2264
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1235.3828
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -439.069023
Internal energy at 298.15 K (Hartree): -439.060812
Enthalpy at 298.15 K (Hartree): -439.059868
Free energy at 298.15 K (Hartree): -439.102685
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1740.0291187351
Atomization energy at 298.15 K (kcal/mol): -1750.874356782
Atomization enthalpy at 298.15 K (kcal/mol): -1760.950268795
Atomization free energy at 298.15 K (kcal/mol): -1618.018778811