Molecule SMILES: c1[nH]c2c(n1)OCC=C2
Rotational constants A, B, C (GHz): 3.75059, 1.6801, 1.18406
Dipole moment mu (Debye): 4.2366
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 973.4797
Zero-point vibrational energy (Hartree): 0.116449
Internal energy at 0 K (Hartree): -416.846846
Internal energy at 298.15 K (Hartree): -416.840285
Enthalpy at 298.15 K (Hartree): -416.839341
Free energy at 298.15 K (Hartree): -416.877699
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1589.0253529751
Atomization energy at 298.15 K (kcal/mol): -1598.2403226401
Atomization enthalpy at 298.15 K (kcal/mol): -1606.537246638
Atomization free energy at 298.15 K (kcal/mol): -1485.2566996811