Molecule SMILES: OC1C=CC2C3CC12C3
Rotational constants A, B, C (GHz): 2.81676, 1.76729, 1.36474
Dipole moment mu (Debye): 1.4222
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 984.4488
Zero-point vibrational energy (Hartree): 0.161376
Internal energy at 0 K (Hartree): -385.81654
Internal energy at 298.15 K (Hartree): -385.809547
Enthalpy at 298.15 K (Hartree): -385.808603
Free energy at 298.15 K (Hartree): -385.847499
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1866.873787995
Atomization energy at 298.15 K (kcal/mol): -1879.3731397661
Atomization enthalpy at 298.15 K (kcal/mol): -1890.042047784
Atomization free energy at 298.15 K (kcal/mol): -1737.045940949