Molecule SMILES: N=C1OC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.10533, 1.76179, 1.56062
Dipole moment mu (Debye): 4.7266
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 893.1363
Zero-point vibrational energy (Hartree): 0.127338
Internal energy at 0 K (Hartree): -437.898868
Internal energy at 298.15 K (Hartree): -437.892395
Enthalpy at 298.15 K (Hartree): -437.891451
Free energy at 298.15 K (Hartree): -437.929806
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1633.597944754
Atomization energy at 298.15 K (kcal/mol): -1643.756687955
Atomization enthalpy at 298.15 K (kcal/mol): -1652.646607958
Atomization free energy at 298.15 K (kcal/mol): -1523.249232086