Molecule SMILES: N=C1OC2C=CCOC12
Rotational constants A, B, C (GHz): 3.36927, 1.53023, 1.16437
Dipole moment mu (Debye): 3.7486
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1028.7938
Zero-point vibrational energy (Hartree): 0.125921
Internal energy at 0 K (Hartree): -437.875289
Internal energy at 298.15 K (Hartree): -437.868155
Enthalpy at 298.15 K (Hartree): -437.867211
Free energy at 298.15 K (Hartree): -437.90715
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1618.8019100431
Atomization energy at 298.15 K (kcal/mol): -1628.5458697951
Atomization enthalpy at 298.15 K (kcal/mol): -1637.435789798
Atomization free energy at 298.15 K (kcal/mol): -1509.032388182