Molecule SMILES: CC1C2C(C)C=CC12C
Rotational constants A, B, C (GHz): 2.3776, 1.48165, 1.24848
Dipole moment mu (Debye): 0.1666
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1179.8291
Zero-point vibrational energy (Hartree): 0.205679
Internal energy at 0 K (Hartree): -351.163573
Internal energy at 298.15 K (Hartree): -351.154281
Enthalpy at 298.15 K (Hartree): -351.153337
Free energy at 298.15 K (Hartree): -351.196659
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -2220.630731727
Atomization energy at 298.15 K (kcal/mol): -2235.2422787921
Atomization enthalpy at 298.15 K (kcal/mol): -2248.28317083
Atomization free energy at 298.15 K (kcal/mol): -2065.6516964521