Molecule SMILES: OCC1=CCN2CC2C1
Rotational constants A, B, C (GHz): 3.54474, 1.10792, 0.94341
Dipole moment mu (Debye): 1.163
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1278.7507
Zero-point vibrational energy (Hartree): 0.172409
Internal energy at 0 K (Hartree): -403.125488
Internal energy at 298.15 K (Hartree): -403.11715
Enthalpy at 298.15 K (Hartree): -403.116205
Free energy at 298.15 K (Hartree): -403.158525
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1911.7946472691
Atomization energy at 298.15 K (kcal/mol): -1924.3379246701
Atomization enthalpy at 298.15 K (kcal/mol): -1935.599201184
Atomization free energy at 298.15 K (kcal/mol): -1776.27717612