Molecule SMILES: CCC1CC=CC1(C)O
Rotational constants A, B, C (GHz): 2.20592, 1.36477, 1.05169
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1283.3332
Zero-point vibrational energy (Hartree): 0.204788
Internal energy at 0 K (Hartree): -388.310239
Internal energy at 298.15 K (Hartree): -388.300401
Enthalpy at 298.15 K (Hartree): -388.299457
Free energy at 298.15 K (Hartree): -388.344345
Heat capacity at 298.15 K (cal/mol K): 38.05
Atomization energy at 0 K (kcal/mol): -2175.9891139581
Atomization energy at 298.15 K (kcal/mol): -2190.2574136001
Atomization enthalpy at 298.15 K (kcal/mol): -2203.298305638
Atomization free energy at 298.15 K (kcal/mol): -2021.394114191