Molecule SMILES: C1C2C1C1CCC2CO1
Rotational constants A, B, C (GHz): 2.47168, 1.88982, 1.85864
Dipole moment mu (Debye): 1.5211
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 923.0226
Zero-point vibrational energy (Hartree): 0.187451
Internal energy at 0 K (Hartree): -387.092596
Internal energy at 298.15 K (Hartree): -387.085869
Enthalpy at 298.15 K (Hartree): -387.084924
Free energy at 298.15 K (Hartree): -387.123176
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -2039.7587925851
Atomization energy at 298.15 K (kcal/mol): -2054.2021672381
Atomization enthalpy at 298.15 K (kcal/mol): -2066.056439757
Atomization free energy at 298.15 K (kcal/mol): -1896.3221578561