Molecule SMILES: CCC1CC=CC(O)C1
Rotational constants A, B, C (GHz): 3.13697, 0.98563, 0.79459
Dipole moment mu (Debye): 1.7641
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1502.6379
Zero-point vibrational energy (Hartree): 0.206548
Internal energy at 0 K (Hartree): -388.313172
Internal energy at 298.15 K (Hartree): -388.30371
Enthalpy at 298.15 K (Hartree): -388.302766
Free energy at 298.15 K (Hartree): -388.347327
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -2177.8295978551
Atomization energy at 298.15 K (kcal/mol): -2192.3338408811
Atomization enthalpy at 298.15 K (kcal/mol): -2205.374732919
Atomization free energy at 298.15 K (kcal/mol): -2023.2653460291