Molecule SMILES: O=C1NC2C3COC3C12
Rotational constants A, B, C (GHz): 3.07388, 1.69988, 1.51651
Dipole moment mu (Debye): 4.904
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 904.6021
Zero-point vibrational energy (Hartree): 0.126027
Internal energy at 0 K (Hartree): -437.853808
Internal energy at 298.15 K (Hartree): -437.847069
Enthalpy at 298.15 K (Hartree): -437.846125
Free energy at 298.15 K (Hartree): -437.884996
Heat capacity at 298.15 K (cal/mol K): 26.691
Atomization energy at 0 K (kcal/mol): -1605.3223892141
Atomization energy at 298.15 K (kcal/mol): -1615.314215021
Atomization enthalpy at 298.15 K (kcal/mol): -1624.204135024
Atomization free energy at 298.15 K (kcal/mol): -1495.1305537961