Molecule SMILES: CC(C#C)C1CC(C)C1
Rotational constants A, B, C (GHz): 3.12898, 0.91024, 0.75512
Dipole moment mu (Debye): 0.713
Isotropic polarizability alpha (Bohr^3): 92.36
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1587.5714
Zero-point vibrational energy (Hartree): 0.203853
Internal energy at 0 K (Hartree): -351.123397
Internal energy at 298.15 K (Hartree): -351.113158
Enthalpy at 298.15 K (Hartree): -351.112214
Free energy at 298.15 K (Hartree): -351.158638
Heat capacity at 298.15 K (cal/mol K): 38.644
Atomization energy at 0 K (kcal/mol): -2195.4199301431
Atomization energy at 298.15 K (kcal/mol): -2209.4372261851
Atomization enthalpy at 298.15 K (kcal/mol): -2222.478118223
Atomization free energy at 298.15 K (kcal/mol): -2041.7931767631