Molecule SMILES: CC(C)C1CC1(C)C#C
Rotational constants A, B, C (GHz): 2.683, 0.96677, 0.93925
Dipole moment mu (Debye): 0.9108
Isotropic polarizability alpha (Bohr^3): 93.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1451.9107
Zero-point vibrational energy (Hartree): 0.202495
Internal energy at 0 K (Hartree): -351.123396
Internal energy at 298.15 K (Hartree): -351.112617
Enthalpy at 298.15 K (Hartree): -351.111673
Free energy at 298.15 K (Hartree): -351.158677
Heat capacity at 298.15 K (cal/mol K): 40.688
Atomization energy at 0 K (kcal/mol): -2195.4193026341
Atomization energy at 298.15 K (kcal/mol): -2209.0977438161
Atomization enthalpy at 298.15 K (kcal/mol): -2222.138635854
Atomization free energy at 298.15 K (kcal/mol): -2041.8176496141