Molecule SMILES: CC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 4.18951, 2.12025, 1.79656
Dipole moment mu (Debye): 0.5223
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 802.0851
Zero-point vibrational energy (Hartree): 0.155613
Internal energy at 0 K (Hartree): -310.645933
Internal energy at 298.15 K (Hartree): -310.63948
Enthalpy at 298.15 K (Hartree): -310.638536
Free energy at 298.15 K (Hartree): -310.675937
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1800.340263743
Atomization energy at 298.15 K (kcal/mol): -1812.28991763
Atomization enthalpy at 298.15 K (kcal/mol): -1822.366457152
Atomization free energy at 298.15 K (kcal/mol): -1679.296287679