Molecule SMILES: CC1C2OCC2=CC1O
Rotational constants A, B, C (GHz): 3.10119, 1.4426, 1.15904
Dipole moment mu (Debye): 2.5142
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1089.0572
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -422.984808
Internal energy at 298.15 K (Hartree): -422.976461
Enthalpy at 298.15 K (Hartree): -422.975516
Free energy at 298.15 K (Hartree): -423.017453
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1835.7876196441
Atomization energy at 298.15 K (kcal/mol): -1847.43669672
Atomization enthalpy at 298.15 K (kcal/mol): -1858.104977229
Atomization free energy at 298.15 K (kcal/mol): -1706.7617291