Molecule SMILES: CC1(COCC=O)CN1
Rotational constants A, B, C (GHz): 4.69063, 0.64369, 0.61929
Dipole moment mu (Debye): 3.5502
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1815.6389
Zero-point vibrational energy (Hartree): 0.167654
Internal energy at 0 K (Hartree): -440.253625
Internal energy at 298.15 K (Hartree): -440.243356
Enthalpy at 298.15 K (Hartree): -440.242412
Free energy at 298.15 K (Hartree): -440.29052
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -1855.5259152391
Atomization energy at 298.15 K (kcal/mol): -1866.856845252
Atomization enthalpy at 298.15 K (kcal/mol): -1878.118749275
Atomization free energy at 298.15 K (kcal/mol): -1722.17335014