Molecule SMILES: COC1C2NCC12O
Rotational constants A, B, C (GHz): 3.47081, 1.7431, 1.42992
Dipole moment mu (Debye): 0.7699
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 919.7035
Zero-point vibrational energy (Hartree): 0.141266
Internal energy at 0 K (Hartree): -400.922046
Internal energy at 298.15 K (Hartree): -400.913893
Enthalpy at 298.15 K (Hartree): -400.912949
Free energy at 298.15 K (Hartree): -400.954472
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1551.6477793901
Atomization energy at 298.15 K (kcal/mol): -1561.640232706
Atomization enthalpy at 298.15 K (kcal/mol): -1571.123776223
Atomization free energy at 298.15 K (kcal/mol): -1437.9889567471