Molecule SMILES: CC1CC1(O)CCCO
Rotational constants A, B, C (GHz): 4.54756, 0.63168, 0.61453
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1906.5532
Zero-point vibrational energy (Hartree): 0.203012
Internal energy at 0 K (Hartree): -425.410532
Internal energy at 298.15 K (Hartree): -425.399465
Enthalpy at 298.15 K (Hartree): -425.398521
Free energy at 298.15 K (Hartree): -425.447126
Heat capacity at 298.15 K (cal/mol K): 40.119
Atomization energy at 0 K (kcal/mol): -2102.2480213321
Atomization energy at 298.15 K (kcal/mol): -2115.7444849041
Atomization enthalpy at 298.15 K (kcal/mol): -2128.7853769421
Atomization free energy at 298.15 K (kcal/mol): -1948.9582402851