Molecule SMILES: CC12OC1C1NC2C1O
Rotational constants A, B, C (GHz): 2.41065, 2.0031, 1.48908
Dipole moment mu (Debye): 3.8738
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 939.1719
Zero-point vibrational energy (Hartree): 0.14796
Internal energy at 0 K (Hartree): -439.013356
Internal energy at 298.15 K (Hartree): -439.005702
Enthalpy at 298.15 K (Hartree): -439.004758
Free energy at 298.15 K (Hartree): -439.04498
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1705.097575232
Atomization energy at 298.15 K (kcal/mol): -1716.2923357921
Atomization enthalpy at 298.15 K (kcal/mol): -1726.368247805
Atomization free energy at 298.15 K (kcal/mol): -1581.8083719661