Molecule SMILES: CC1CCC1(C)CO
Rotational constants A, B, C (GHz): 3.04621, 1.49233, 1.32785
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1069.4504
Zero-point vibrational energy (Hartree): 0.199047
Internal energy at 0 K (Hartree): -350.198271
Internal energy at 298.15 K (Hartree): -350.188868
Enthalpy at 298.15 K (Hartree): -350.187924
Free energy at 298.15 K (Hartree): -350.231712
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -2009.576237194
Atomization energy at 298.15 K (kcal/mol): -2023.2283229981
Atomization enthalpy at 298.15 K (kcal/mol): -2035.67684654
Atomization free energy at 298.15 K (kcal/mol): -1863.6910623471