Molecule SMILES: COC1C(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.2674, 1.53297, 1.08465
Dipole moment mu (Debye): 3.4566
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1165.2944
Zero-point vibrational energy (Hartree): 0.145361
Internal energy at 0 K (Hartree): -439.039952
Internal energy at 298.15 K (Hartree): -439.030784
Enthalpy at 298.15 K (Hartree): -439.02984
Free energy at 298.15 K (Hartree): -439.074066
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1721.7868045961
Atomization energy at 298.15 K (kcal/mol): -1732.03151653
Atomization enthalpy at 298.15 K (kcal/mol): -1742.107428543
Atomization free energy at 298.15 K (kcal/mol): -1600.0600987401