Molecule SMILES: CC1OC1(CO)C1CN1
Rotational constants A, B, C (GHz): 2.66625, 1.27918, 1.00696
Dipole moment mu (Debye): 2.1388
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1238.9928
Zero-point vibrational energy (Hartree): 0.170175
Internal energy at 0 K (Hartree): -440.234772
Internal energy at 298.15 K (Hartree): -440.225433
Enthalpy at 298.15 K (Hartree): -440.224489
Free energy at 298.15 K (Hartree): -440.268799
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1843.6954880621
Atomization energy at 298.15 K (kcal/mol): -1855.6100014451
Atomization enthalpy at 298.15 K (kcal/mol): -1866.871905468
Atomization free energy at 298.15 K (kcal/mol): -1708.543227151