Molecule SMILES: CCC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.09121, 1.21022, 1.14101
Dipole moment mu (Debye): 1.4557
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1229.3534
Zero-point vibrational energy (Hartree): 0.209035
Internal energy at 0 K (Hartree): -388.315237
Internal energy at 298.15 K (Hartree): -388.307027
Enthalpy at 298.15 K (Hartree): -388.306083
Free energy at 298.15 K (Hartree): -388.348078
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -2179.1254039401
Atomization energy at 298.15 K (kcal/mol): -2194.4152882341
Atomization enthalpy at 298.15 K (kcal/mol): -2207.456180272
Atomization free energy at 298.15 K (kcal/mol): -2023.7366052881