Molecule SMILES: CC1CC1CCO
Rotational constants A, B, C (GHz): 5.76714, 1.24382, 1.12254
Dipole moment mu (Debye): 1.3012
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1089.0458
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -310.903589
Internal energy at 298.15 K (Hartree): -310.895083
Enthalpy at 298.15 K (Hartree): -310.894138
Free energy at 298.15 K (Hartree): -310.936654
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1728.851300918
Atomization energy at 298.15 K (kcal/mol): -1740.3999765541
Atomization enthalpy at 298.15 K (kcal/mol): -1751.069512081
Atomization free energy at 298.15 K (kcal/mol): -1605.228262864