Molecule SMILES: CC(C)C1C=CCC1C
Rotational constants A, B, C (GHz): 2.50642, 1.25661, 0.96233
Dipole moment mu (Debye): 0.1383
Isotropic polarizability alpha (Bohr^3): 93.84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1364.0723
Zero-point vibrational energy (Hartree): 0.229008
Internal energy at 0 K (Hartree): -352.377955
Internal energy at 298.15 K (Hartree): -352.368107
Enthalpy at 298.15 K (Hartree): -352.367163
Free energy at 298.15 K (Hartree): -352.412057
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -2354.814746251
Atomization energy at 298.15 K (kcal/mol): -2370.8545038001
Atomization enthalpy at 298.15 K (kcal/mol): -2385.081387848
Atomization free energy at 298.15 K (kcal/mol): -2187.1022983481