Molecule SMILES: COC1C2C1C(=O)N2C
Rotational constants A, B, C (GHz): 2.33002, 1.47533, 1.37861
Dipole moment mu (Debye): 3.3106
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1069.8944
Zero-point vibrational energy (Hartree): 0.146477
Internal energy at 0 K (Hartree): -439.061265
Internal energy at 298.15 K (Hartree): -439.052334
Enthalpy at 298.15 K (Hartree): -439.05139
Free energy at 298.15 K (Hartree): -439.095192
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1735.1609039131
Atomization energy at 298.15 K (kcal/mol): -1745.5543354801
Atomization enthalpy at 298.15 K (kcal/mol): -1755.630247493
Atomization free energy at 298.15 K (kcal/mol): -1613.3168538741