Molecule SMILES: COC(C)C1=NON=C1
Rotational constants A, B, C (GHz): 3.78535, 1.05947, 0.86116
Dipole moment mu (Debye): 4.2313
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1314.8466
Zero-point vibrational energy (Hartree): 0.13451
Internal energy at 0 K (Hartree): -455.094961
Internal energy at 298.15 K (Hartree): -455.086093
Enthalpy at 298.15 K (Hartree): -455.085149
Free energy at 298.15 K (Hartree): -455.129953
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1607.7012758331
Atomization energy at 298.15 K (kcal/mol): -1617.2450602141
Atomization enthalpy at 298.15 K (kcal/mol): -1626.7279762221
Atomization free energy at 298.15 K (kcal/mol): -1492.9028968461