Molecule SMILES: CC(C)C1=CCCC1C
Rotational constants A, B, C (GHz): 2.38639, 1.1704, 0.9893
Dipole moment mu (Debye): 0.2326
Isotropic polarizability alpha (Bohr^3): 94.77
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1400.3696
Zero-point vibrational energy (Hartree): 0.228956
Internal energy at 0 K (Hartree): -352.386767
Internal energy at 298.15 K (Hartree): -352.376555
Enthalpy at 298.15 K (Hartree): -352.37561
Free energy at 298.15 K (Hartree): -352.421944
Heat capacity at 298.15 K (cal/mol K): 38.777
Atomization energy at 0 K (kcal/mol): -2360.3443555591
Atomization energy at 298.15 K (kcal/mol): -2376.1556998321
Atomization enthalpy at 298.15 K (kcal/mol): -2390.381956371
Atomization free energy at 298.15 K (kcal/mol): -2193.3064798311