Molecule SMILES: COC1(C)CCC=C1C
Rotational constants A, B, C (GHz): 2.16102, 1.49195, 1.1562
Dipole moment mu (Debye): 0.9728
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1223.7509
Zero-point vibrational energy (Hartree): 0.204137
Internal energy at 0 K (Hartree): -388.306033
Internal energy at 298.15 K (Hartree): -388.295903
Enthalpy at 298.15 K (Hartree): -388.294959
Free energy at 298.15 K (Hartree): -388.34061
Heat capacity at 298.15 K (cal/mol K): 37.989
Atomization energy at 0 K (kcal/mol): -2173.3498111041
Atomization energy at 298.15 K (kcal/mol): -2187.434878118
Atomization enthalpy at 298.15 K (kcal/mol): -2200.475770156
Atomization free energy at 298.15 K (kcal/mol): -2019.050368076