Molecule SMILES: CCC1CCCO1
Rotational constants A, B, C (GHz): 5.70536, 1.77367, 1.47048
Dipole moment mu (Debye): 1.5051
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 889.0251
Zero-point vibrational energy (Hartree): 0.172677
Internal energy at 0 K (Hartree): -310.936083
Internal energy at 298.15 K (Hartree): -310.92849
Enthalpy at 298.15 K (Hartree): -310.927546
Free energy at 298.15 K (Hartree): -310.968383
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1749.241578364
Atomization energy at 298.15 K (kcal/mol): -1761.3631697171
Atomization enthalpy at 298.15 K (kcal/mol): -1772.033332753
Atomization free energy at 298.15 K (kcal/mol): -1625.1384959251