Molecule SMILES: CC1CCCO1
Rotational constants A, B, C (GHz): 6.55719, 3.16956, 2.37365
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 586.3351
Zero-point vibrational energy (Hartree): 0.144187
Internal energy at 0 K (Hartree): -271.647465
Internal energy at 298.15 K (Hartree): -271.641158
Enthalpy at 298.15 K (Hartree): -271.640214
Free energy at 298.15 K (Hartree): -271.67776
Heat capacity at 298.15 K (cal/mol K): 22.689
Atomization energy at 0 K (kcal/mol): -1472.321856664
Atomization energy at 298.15 K (kcal/mol): -1482.5841388501
Atomization enthalpy at 298.15 K (kcal/mol): -1491.47594138
Atomization free energy at 298.15 K (kcal/mol): -1369.458698857