Molecule SMILES: CC(C)CN=COC
Rotational constants A, B, C (GHz): 5.71841, 0.77991, 0.73257
Dipole moment mu (Debye): 2.7115
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1623.2417
Zero-point vibrational energy (Hartree): 0.185914
Internal energy at 0 K (Hartree): -366.265115
Internal energy at 298.15 K (Hartree): -366.254779
Enthalpy at 298.15 K (Hartree): -366.253834
Free energy at 298.15 K (Hartree): -366.301283
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1902.917277446
Atomization energy at 298.15 K (kcal/mol): -1915.0947171
Atomization enthalpy at 298.15 K (kcal/mol): -1926.949617128
Atomization free energy at 298.15 K (kcal/mol): -1765.120693609