Molecule SMILES: CC(C#C)C1CCC1C
Rotational constants A, B, C (GHz): 2.33886, 1.24541, 0.92774
Dipole moment mu (Debye): 0.5636
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1364.7419
Zero-point vibrational energy (Hartree): 0.204235
Internal energy at 0 K (Hartree): -351.11993
Internal energy at 298.15 K (Hartree): -351.109815
Enthalpy at 298.15 K (Hartree): -351.10887
Free energy at 298.15 K (Hartree): -351.154681
Heat capacity at 298.15 K (cal/mol K): 38.482
Atomization energy at 0 K (kcal/mol): -2193.2443564401
Atomization energy at 298.15 K (kcal/mol): -2207.3394635981
Atomization enthalpy at 298.15 K (kcal/mol): -2220.379728127
Atomization free energy at 298.15 K (kcal/mol): -2039.31012365