Molecule SMILES: CC1(CCC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.32334, 1.31907, 1.24293
Dipole moment mu (Debye): 1.2991
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1230.9997
Zero-point vibrational energy (Hartree): 0.226588
Internal energy at 0 K (Hartree): -389.491528
Internal energy at 298.15 K (Hartree): -389.480947
Enthalpy at 298.15 K (Hartree): -389.480003
Free energy at 298.15 K (Hartree): -389.525993
Heat capacity at 298.15 K (cal/mol K): 41.473
Atomization energy at 0 K (kcal/mol): -2289.4069731451
Atomization energy at 298.15 K (kcal/mol): -2304.986139088
Atomization enthalpy at 298.15 K (kcal/mol): -2319.213023136
Atomization free energy at 298.15 K (kcal/mol): -2121.666287337