Molecule SMILES: CC(C)C1(CC1C)C#C
Rotational constants A, B, C (GHz): 1.79605, 1.45427, 1.12627
Dipole moment mu (Debye): 0.8528
Isotropic polarizability alpha (Bohr^3): 92.48
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1286.9944
Zero-point vibrational energy (Hartree): 0.202567
Internal energy at 0 K (Hartree): -351.123233
Internal energy at 298.15 K (Hartree): -351.112466
Enthalpy at 298.15 K (Hartree): -351.111522
Free energy at 298.15 K (Hartree): -351.158251
Heat capacity at 298.15 K (cal/mol K): 40.71
Atomization energy at 0 K (kcal/mol): -2195.3170186671
Atomization energy at 298.15 K (kcal/mol): -2209.0029899571
Atomization enthalpy at 298.15 K (kcal/mol): -2222.043881995
Atomization free energy at 298.15 K (kcal/mol): -2041.5503307801