Molecule SMILES: CC1CC1C(=N)OC=O
Rotational constants A, B, C (GHz): 3.49777, 0.8637, 0.84388
Dipole moment mu (Debye): 2.4773
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1439.3902
Zero-point vibrational energy (Hartree): 0.145926
Internal energy at 0 K (Hartree): -439.102685
Internal energy at 298.15 K (Hartree): -439.093392
Enthalpy at 298.15 K (Hartree): -439.092448
Free energy at 298.15 K (Hartree): -439.137719
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1761.1523266931
Atomization energy at 298.15 K (kcal/mol): -1771.318600002
Atomization enthalpy at 298.15 K (kcal/mol): -1781.394512015
Atomization free energy at 298.15 K (kcal/mol): -1640.0029291171