Molecule SMILES: O=C1NC2COC2C=C1
Rotational constants A, B, C (GHz): 3.52559, 1.42919, 1.14564
Dipole moment mu (Debye): 2.7978
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1036.772
Zero-point vibrational energy (Hartree): 0.126908
Internal energy at 0 K (Hartree): -437.905671
Internal energy at 298.15 K (Hartree): -437.898507
Enthalpy at 298.15 K (Hartree): -437.897563
Free energy at 298.15 K (Hartree): -437.937653
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1637.866888481
Atomization energy at 298.15 K (kcal/mol): -1647.592022963
Atomization enthalpy at 298.15 K (kcal/mol): -1656.481942966
Atomization free energy at 298.15 K (kcal/mol): -1528.173295209