Molecule SMILES: CC1C(OC=O)C2CN12
Rotational constants A, B, C (GHz): 3.20785, 1.08815, 0.94649
Dipole moment mu (Debye): 2.3827
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1264.946
Zero-point vibrational energy (Hartree): 0.146681
Internal energy at 0 K (Hartree): -439.05874
Internal energy at 298.15 K (Hartree): -439.050077
Enthalpy at 298.15 K (Hartree): -439.049133
Free energy at 298.15 K (Hartree): -439.092983
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1733.5764436881
Atomization energy at 298.15 K (kcal/mol): -1744.138047667
Atomization enthalpy at 298.15 K (kcal/mol): -1754.21395968
Atomization free energy at 298.15 K (kcal/mol): -1611.930686493