Molecule SMILES: CC1C2C1C1C2C1(C)O
Rotational constants A, B, C (GHz): 3.80075, 1.1735, 1.04648
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1244.175
Zero-point vibrational energy (Hartree): 0.180748
Internal energy at 0 K (Hartree): -387.01648
Internal energy at 298.15 K (Hartree): -387.007518
Enthalpy at 298.15 K (Hartree): -387.006574
Free energy at 298.15 K (Hartree): -387.049194
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -1991.9953175411
Atomization energy at 298.15 K (kcal/mol): -2005.0362095791
Atomization enthalpy at 298.15 K (kcal/mol): -2016.891109607
Atomization free energy at 298.15 K (kcal/mol): -1849.8977870181