Molecule SMILES: OCC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.28491, 1.66718, 1.41542
Dipole moment mu (Debye): 0.7793
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 909.2426
Zero-point vibrational energy (Hartree): 0.142885
Internal energy at 0 K (Hartree): -363.832406
Internal energy at 298.15 K (Hartree): -363.825054
Enthalpy at 298.15 K (Hartree): -363.82411
Free energy at 298.15 K (Hartree): -363.864013
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1632.073725393
Atomization energy at 298.15 K (kcal/mol): -1642.569440927
Atomization enthalpy at 298.15 K (kcal/mol): -1652.052984444
Atomization free energy at 298.15 K (kcal/mol): -1518.1569965511