Molecule SMILES: N=C1OC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.75104, 1.80971, 1.77533
Dipole moment mu (Debye): 2.4392
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 866.8482
Zero-point vibrational energy (Hartree): 0.12762
Internal energy at 0 K (Hartree): -437.899957
Internal energy at 298.15 K (Hartree): -437.893526
Enthalpy at 298.15 K (Hartree): -437.892581
Free energy at 298.15 K (Hartree): -437.930583
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1634.281302055
Atomization energy at 298.15 K (kcal/mol): -1644.466400634
Atomization enthalpy at 298.15 K (kcal/mol): -1653.355693128
Atomization free energy at 298.15 K (kcal/mol): -1523.736806579