Molecule SMILES: CC1(CCC(O1)(C)C)C
Rotational constants A, B, C (GHz): 2.50205, 1.27417, 1.21091
Dipole moment mu (Debye): 1.264
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1257.7821
Zero-point vibrational energy (Hartree): 0.22694
Internal energy at 0 K (Hartree): -389.52771
Internal energy at 298.15 K (Hartree): -389.517404
Enthalpy at 298.15 K (Hartree): -389.51646
Free energy at 298.15 K (Hartree): -389.562154
Heat capacity at 298.15 K (cal/mol K): 40.497
Atomization energy at 0 K (kcal/mol): -2312.1115037831
Atomization energy at 298.15 K (kcal/mol): -2327.8632347011
Atomization enthalpy at 298.15 K (kcal/mol): -2342.090118749
Atomization free energy at 298.15 K (kcal/mol): -2144.3576402861