Molecule SMILES: CC12CC1CN=COC2
Rotational constants A, B, C (GHz): 2.49018, 1.70664, 1.25481
Dipole moment mu (Debye): 2.2947
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1063.4361
Zero-point vibrational energy (Hartree): 0.172963
Internal energy at 0 K (Hartree): -403.144061
Internal energy at 298.15 K (Hartree): -403.135994
Enthalpy at 298.15 K (Hartree): -403.135049
Free energy at 298.15 K (Hartree): -403.176228
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1923.4493719261
Atomization energy at 298.15 K (kcal/mol): -1936.162704266
Atomization enthalpy at 298.15 K (kcal/mol): -1947.42398078
Atomization free energy at 298.15 K (kcal/mol): -1787.385967947