Molecule SMILES: CC(CC#C)C1(C)CC1
Rotational constants A, B, C (GHz): 3.14536, 0.94495, 0.83907
Dipole moment mu (Debye): 0.7042
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1479.9928
Zero-point vibrational energy (Hartree): 0.203318
Internal energy at 0 K (Hartree): -351.116031
Internal energy at 298.15 K (Hartree): -351.105666
Enthalpy at 298.15 K (Hartree): -351.104722
Free energy at 298.15 K (Hartree): -351.151085
Heat capacity at 298.15 K (cal/mol K): 39.72
Atomization energy at 0 K (kcal/mol): -2190.7976988491
Atomization energy at 298.15 K (kcal/mol): -2204.7359287571
Atomization enthalpy at 298.15 K (kcal/mol): -2217.776820795
Atomization free energy at 298.15 K (kcal/mol): -2037.0536012861