Molecule SMILES: CC#CC(C)C1CC1C
Rotational constants A, B, C (GHz): 1.8827, 1.16039, 0.84482
Dipole moment mu (Debye): 0.357
Isotropic polarizability alpha (Bohr^3): 94.44
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1522.7447
Zero-point vibrational energy (Hartree): 0.203325
Internal energy at 0 K (Hartree): -351.126112
Internal energy at 298.15 K (Hartree): -351.114949
Enthalpy at 298.15 K (Hartree): -351.114005
Free energy at 298.15 K (Hartree): -351.164118
Heat capacity at 298.15 K (cal/mol K): 39.637
Atomization energy at 0 K (kcal/mol): -2197.123617078
Atomization energy at 298.15 K (kcal/mol): -2210.5610948041
Atomization enthalpy at 298.15 K (kcal/mol): -2223.601986842
Atomization free energy at 298.15 K (kcal/mol): -2045.231926083