Molecule SMILES: OC1(CC=CC1)C1CO1
Rotational constants A, B, C (GHz): 3.69344, 1.17886, 1.11212
Dipole moment mu (Debye): 2.4869
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1156.4568
Zero-point vibrational energy (Hartree): 0.158802
Internal energy at 0 K (Hartree): -423.008921
Internal energy at 298.15 K (Hartree): -423.00057
Enthalpy at 298.15 K (Hartree): -422.999626
Free energy at 298.15 K (Hartree): -423.041988
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1850.9187441611
Atomization energy at 298.15 K (kcal/mol): -1862.5653112011
Atomization enthalpy at 298.15 K (kcal/mol): -1873.234219219
Atomization free energy at 298.15 K (kcal/mol): -1722.157662415