Molecule SMILES: COC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 4.23346, 0.96257, 0.85473
Dipole moment mu (Debye): 2.2087
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1353.9991
Zero-point vibrational energy (Hartree): 0.146072
Internal energy at 0 K (Hartree): -439.035314
Internal energy at 298.15 K (Hartree): -439.026515
Enthalpy at 298.15 K (Hartree): -439.025571
Free energy at 298.15 K (Hartree): -439.069259
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1718.8764178541
Atomization energy at 298.15 K (kcal/mol): -1729.3526806091
Atomization enthalpy at 298.15 K (kcal/mol): -1739.428592622
Atomization free energy at 298.15 K (kcal/mol): -1597.0436629771