Molecule SMILES: CN=C1OCC1C(C)=O
Rotational constants A, B, C (GHz): 2.54562, 1.25585, 0.94332
Dipole moment mu (Debye): 1.9472
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1279.2176
Zero-point vibrational energy (Hartree): 0.145384
Internal energy at 0 K (Hartree): -439.100678
Internal energy at 298.15 K (Hartree): -439.09102
Enthalpy at 298.15 K (Hartree): -439.090075
Free energy at 298.15 K (Hartree): -439.136238
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1759.8929161301
Atomization energy at 298.15 K (kcal/mol): -1769.830148654
Atomization enthalpy at 298.15 K (kcal/mol): -1779.905433158
Atomization free energy at 298.15 K (kcal/mol): -1639.073588288