Molecule SMILES: C1CCC(C1)O
Rotational constants A, B, C (GHz): 5.20474, 3.4934, 2.76418
Dipole moment mu (Debye): 1.3247
Isotropic polarizability alpha (Bohr^3): 55.74
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 550.8423
Zero-point vibrational energy (Hartree): 0.144785
Internal energy at 0 K (Hartree): -271.648392
Internal energy at 298.15 K (Hartree): -271.642208
Enthalpy at 298.15 K (Hartree): -271.641264
Free energy at 298.15 K (Hartree): -271.678618
Heat capacity at 298.15 K (cal/mol K): 22.879
Atomization energy at 0 K (kcal/mol): -1472.903557507
Atomization energy at 298.15 K (kcal/mol): -1483.2430233
Atomization enthalpy at 298.15 K (kcal/mol): -1492.13482583
Atomization free energy at 298.15 K (kcal/mol): -1369.997101579