Molecule SMILES: CC(O)C1CN1C(C)C
Rotational constants A, B, C (GHz): 2.66275, 1.06167, 0.8465
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1482.7825
Zero-point vibrational energy (Hartree): 0.214758
Internal energy at 0 K (Hartree): -405.525238
Internal energy at 298.15 K (Hartree): -405.514404
Enthalpy at 298.15 K (Hartree): -405.51346
Free energy at 298.15 K (Hartree): -405.560667
Heat capacity at 298.15 K (cal/mol K): 40.654
Atomization energy at 0 K (kcal/mol): -2161.9561301911
Atomization energy at 298.15 K (kcal/mol): -2176.487356104
Atomization enthalpy at 298.15 K (kcal/mol): -2190.121244147
Atomization free energy at 298.15 K (kcal/mol): -2001.197737026