Molecule SMILES: CC1(C)CCC(O)CO1
Rotational constants A, B, C (GHz): 3.04913, 1.12873, 1.04167
Dipole moment mu (Debye): 0.2736
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1286.4444
Zero-point vibrational energy (Hartree): 0.205459
Internal energy at 0 K (Hartree): -425.444415
Internal energy at 298.15 K (Hartree): -425.434914
Enthalpy at 298.15 K (Hartree): -425.43397
Free energy at 298.15 K (Hartree): -425.477775
Heat capacity at 298.15 K (cal/mol K): 37.649
Atomization energy at 0 K (kcal/mol): -2123.5099087791
Atomization energy at 298.15 K (kcal/mol): -2137.9890514451
Atomization enthalpy at 298.15 K (kcal/mol): -2151.029943483
Atomization free energy at 298.15 K (kcal/mol): -1968.1907636261