Molecule SMILES: CC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.86436, 2.4648, 1.79057
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 740.529
Zero-point vibrational energy (Hartree): 0.117209
Internal energy at 0 K (Hartree): -362.524239
Internal energy at 298.15 K (Hartree): -362.517672
Enthalpy at 298.15 K (Hartree): -362.516728
Free energy at 298.15 K (Hartree): -362.554409
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1439.038779304
Atomization energy at 298.15 K (kcal/mol): -1448.249983915
Atomization enthalpy at 298.15 K (kcal/mol): -1456.547535422
Atomization free energy at 298.15 K (kcal/mol): -1337.591281801