Molecule SMILES: CCC12CC1(C)C=CC2
Rotational constants A, B, C (GHz): 2.41959, 1.4719, 1.10011
Dipole moment mu (Debye): 0.2122
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1228.4184
Zero-point vibrational energy (Hartree): 0.205666
Internal energy at 0 K (Hartree): -351.167382
Internal energy at 298.15 K (Hartree): -351.15816
Enthalpy at 298.15 K (Hartree): -351.157216
Free energy at 298.15 K (Hartree): -351.200773
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -2223.020913508
Atomization energy at 298.15 K (kcal/mol): -2237.6763862031
Atomization enthalpy at 298.15 K (kcal/mol): -2250.717278241
Atomization free energy at 298.15 K (kcal/mol): -2068.2332684781