Molecule SMILES: O=CN1C2C3OC3C12
Rotational constants A, B, C (GHz): 6.33317, 1.46139, 1.42849
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 854.8716
Zero-point vibrational energy (Hartree): 0.09421
Internal energy at 0 K (Hartree): -398.504519
Internal energy at 298.15 K (Hartree): -398.498188
Enthalpy at 298.15 K (Hartree): -398.497244
Free energy at 298.15 K (Hartree): -398.535212
Heat capacity at 298.15 K (cal/mol K): 23.754
Atomization energy at 0 K (kcal/mol): -1290.331068975
Atomization energy at 298.15 K (kcal/mol): -1297.912632713
Atomization enthalpy at 298.15 K (kcal/mol): -1305.02419221
Atomization free energy at 298.15 K (kcal/mol): -1202.326696779