Molecule SMILES: COC1C2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.40093, 1.60742, 1.28049
Dipole moment mu (Debye): 3.7417
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1054.9103
Zero-point vibrational energy (Hartree): 0.148338
Internal energy at 0 K (Hartree): -439.059011
Internal energy at 298.15 K (Hartree): -439.051058
Enthalpy at 298.15 K (Hartree): -439.050114
Free energy at 298.15 K (Hartree): -439.091859
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1733.7464986271
Atomization energy at 298.15 K (kcal/mol): -1744.7536339961
Atomization enthalpy at 298.15 K (kcal/mol): -1754.829546009
Atomization free energy at 298.15 K (kcal/mol): -1611.2253663771