Molecule SMILES: O=CC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.51391, 1.52204, 1.25273
Dipole moment mu (Debye): 2.7313
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 981.605
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -437.840453
Internal energy at 298.15 K (Hartree): -437.833535
Enthalpy at 298.15 K (Hartree): -437.832591
Free energy at 298.15 K (Hartree): -437.871864
Heat capacity at 298.15 K (cal/mol K): 26.93
Atomization energy at 0 K (kcal/mol): -1596.9420065191
Atomization energy at 298.15 K (kcal/mol): -1606.821508215
Atomization enthalpy at 298.15 K (kcal/mol): -1615.711428218
Atomization free energy at 298.15 K (kcal/mol): -1486.890105608