Molecule SMILES: CC1(C)CC=CC1CO
Rotational constants A, B, C (GHz): 2.2099, 1.34164, 1.04729
Dipole moment mu (Debye): 1.5283
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1274.9981
Zero-point vibrational energy (Hartree): 0.205086
Internal energy at 0 K (Hartree): -388.301858
Internal energy at 298.15 K (Hartree): -388.292094
Enthalpy at 298.15 K (Hartree): -388.29115
Free energy at 298.15 K (Hartree): -388.335906
Heat capacity at 298.15 K (cal/mol K): 37.855
Atomization energy at 0 K (kcal/mol): -2170.729961029
Atomization energy at 298.15 K (kcal/mol): -2185.0446963371
Atomization enthalpy at 298.15 K (kcal/mol): -2198.085588375
Atomization free energy at 298.15 K (kcal/mol): -2016.0985657401