Molecule SMILES: O=CC1COCC2CN12
Rotational constants A, B, C (GHz): 2.90598, 1.43587, 1.08786
Dipole moment mu (Debye): 2.3407
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1105.4296
Zero-point vibrational energy (Hartree): 0.148224
Internal energy at 0 K (Hartree): -439.05327
Internal energy at 298.15 K (Hartree): -439.045359
Enthalpy at 298.15 K (Hartree): -439.044415
Free energy at 298.15 K (Hartree): -439.086163
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1730.1439694581
Atomization energy at 298.15 K (kcal/mol): -1741.1774602051
Atomization enthalpy at 298.15 K (kcal/mol): -1751.253372218
Atomization free energy at 298.15 K (kcal/mol): -1607.651075113