Molecule SMILES: CC(C)C1OCC=C1C
Rotational constants A, B, C (GHz): 2.21999, 1.39219, 1.08846
Dipole moment mu (Debye): 1.6341
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1268.3658
Zero-point vibrational energy (Hartree): 0.204423
Internal energy at 0 K (Hartree): -388.311686
Internal energy at 298.15 K (Hartree): -388.301638
Enthalpy at 298.15 K (Hartree): -388.300694
Free energy at 298.15 K (Hartree): -388.346446
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -2176.8971194811
Atomization energy at 298.15 K (kcal/mol): -2191.0336422331
Atomization enthalpy at 298.15 K (kcal/mol): -2204.074534271
Atomization free energy at 298.15 K (kcal/mol): -2022.7125106001