Molecule SMILES: CC1C(C)C1C1(O)CC1
Rotational constants A, B, C (GHz): 2.46265, 1.23346, 1.12598
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1267.3739
Zero-point vibrational energy (Hartree): 0.204411
Internal energy at 0 K (Hartree): -388.261619
Internal energy at 298.15 K (Hartree): -388.251652
Enthalpy at 298.15 K (Hartree): -388.250708
Free energy at 298.15 K (Hartree): -388.296226
Heat capacity at 298.15 K (cal/mol K): 38.482
Atomization energy at 0 K (kcal/mol): -2145.4796263781
Atomization energy at 298.15 K (kcal/mol): -2159.6669773591
Atomization enthalpy at 298.15 K (kcal/mol): -2172.707869397
Atomization free energy at 298.15 K (kcal/mol): -1991.1990086201