Molecule SMILES: N=C1OC(C=C1)C1CO1
Rotational constants A, B, C (GHz): 4.56614, 1.04061, 0.89333
Dipole moment mu (Debye): 2.4544
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1258.3629
Zero-point vibrational energy (Hartree): 0.124928
Internal energy at 0 K (Hartree): -437.876231
Internal energy at 298.15 K (Hartree): -437.868622
Enthalpy at 298.15 K (Hartree): -437.867678
Free energy at 298.15 K (Hartree): -437.909102
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1619.3930235211
Atomization energy at 298.15 K (kcal/mol): -1628.838916498
Atomization enthalpy at 298.15 K (kcal/mol): -1637.728836501
Atomization free energy at 298.15 K (kcal/mol): -1510.2572857501