Molecule SMILES: CC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 3.36862, 2.00325, 1.31097
Dipole moment mu (Debye): 4.4351
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 902.5194
Zero-point vibrational energy (Hartree): 0.11906
Internal energy at 0 K (Hartree): -399.831674
Internal energy at 298.15 K (Hartree): -399.8242
Enthalpy at 298.15 K (Hartree): -399.823256
Free energy at 298.15 K (Hartree): -399.8637
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1495.2811559561
Atomization energy at 298.15 K (kcal/mol): -1503.922582395
Atomization enthalpy at 298.15 K (kcal/mol): -1512.220133902
Atomization free energy at 298.15 K (kcal/mol): -1394.742291485