Molecule SMILES: COCC1(CC=O)CN1
Rotational constants A, B, C (GHz): 1.72568, 1.49793, 0.90956
Dipole moment mu (Debye): 4.076
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1332.1693
Zero-point vibrational energy (Hartree): 0.168444
Internal energy at 0 K (Hartree): -440.252966
Internal energy at 298.15 K (Hartree): -440.242917
Enthalpy at 298.15 K (Hartree): -440.241973
Free energy at 298.15 K (Hartree): -440.289033
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1855.1123868081
Atomization energy at 298.15 K (kcal/mol): -1866.581368801
Atomization enthalpy at 298.15 K (kcal/mol): -1877.843272824
Atomization free energy at 298.15 K (kcal/mol): -1721.2402442571