Molecule SMILES: C1CN1C1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.3348, 1.27029, 1.24021
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1061.3742
Zero-point vibrational energy (Hartree): 0.148601
Internal energy at 0 K (Hartree): -401.855172
Internal energy at 298.15 K (Hartree): -401.848076
Enthalpy at 298.15 K (Hartree): -401.847132
Free energy at 298.15 K (Hartree): -401.8867
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1742.511544339
Atomization energy at 298.15 K (kcal/mol): -1754.05708243
Atomization enthalpy at 298.15 K (kcal/mol): -1764.132994443
Atomization free energy at 298.15 K (kcal/mol): -1619.418123881