Molecule SMILES: ON=C1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.94555, 1.13997, 1.00177
Dipole moment mu (Debye): 1.0404
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1201.0943
Zero-point vibrational energy (Hartree): 0.148468
Internal energy at 0 K (Hartree): -401.908501
Internal energy at 298.15 K (Hartree): -401.90073
Enthalpy at 298.15 K (Hartree): -401.899785
Free energy at 298.15 K (Hartree): -401.940993
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1775.9759718
Atomization energy at 298.15 K (kcal/mol): -1787.0979413161
Atomization enthalpy at 298.15 K (kcal/mol): -1797.17322582
Atomization free energy at 298.15 K (kcal/mol): -1653.487470018