Molecule SMILES: CC1C(C)(C)C1(C)C#C
Rotational constants A, B, C (GHz): 1.98844, 1.39623, 1.16682
Dipole moment mu (Debye): 0.9497
Isotropic polarizability alpha (Bohr^3): 93.56
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1259.6296
Zero-point vibrational energy (Hartree): 0.2016
Internal energy at 0 K (Hartree): -351.124815
Internal energy at 298.15 K (Hartree): -351.113622
Enthalpy at 298.15 K (Hartree): -351.112678
Free energy at 298.15 K (Hartree): -351.159955
Heat capacity at 298.15 K (cal/mol K): 41.949
Atomization energy at 0 K (kcal/mol): -2196.3097379051
Atomization energy at 298.15 K (kcal/mol): -2209.7283903611
Atomization enthalpy at 298.15 K (kcal/mol): -2222.769282399
Atomization free energy at 298.15 K (kcal/mol): -2042.6196061161