Molecule SMILES: CC1CC1CCCO
Rotational constants A, B, C (GHz): 5.46427, 0.74726, 0.70237
Dipole moment mu (Debye): 1.3684
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1654.3821
Zero-point vibrational energy (Hartree): 0.19916
Internal energy at 0 K (Hartree): -350.19174
Internal energy at 298.15 K (Hartree): -350.181877
Enthalpy at 298.15 K (Hartree): -350.180933
Free energy at 298.15 K (Hartree): -350.227086
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -2005.477975915
Atomization energy at 298.15 K (kcal/mol): -2018.8414075791
Atomization enthalpy at 298.15 K (kcal/mol): -2031.289931121
Atomization free energy at 298.15 K (kcal/mol): -1860.788205713