Molecule SMILES: CC1(CC1)CCCC#C
Rotational constants A, B, C (GHz): 4.15107, 0.62885, 0.60893
Dipole moment mu (Debye): 0.7851
Isotropic polarizability alpha (Bohr^3): 92.4
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1918.8188
Zero-point vibrational energy (Hartree): 0.203341
Internal energy at 0 K (Hartree): -351.118727
Internal energy at 298.15 K (Hartree): -351.108172
Enthalpy at 298.15 K (Hartree): -351.107228
Free energy at 298.15 K (Hartree): -351.154929
Heat capacity at 298.15 K (cal/mol K): 39.227
Atomization energy at 0 K (kcal/mol): -2192.489463113
Atomization energy at 298.15 K (kcal/mol): -2206.3084663111
Atomization enthalpy at 298.15 K (kcal/mol): -2219.349358349
Atomization free energy at 298.15 K (kcal/mol): -2039.465745882