Molecule SMILES: CC1(CCC=C1C#C)C
Rotational constants A, B, C (GHz): 2.27751, 1.4932, 1.13371
Dipole moment mu (Debye): 0.6582
Isotropic polarizability alpha (Bohr^3): 93.35
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1187.9224
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -349.952766
Internal energy at 298.15 K (Hartree): -349.94328
Enthalpy at 298.15 K (Hartree): -349.942336
Free energy at 298.15 K (Hartree): -349.986418
Heat capacity at 298.15 K (cal/mol K): 36.773
Atomization energy at 0 K (kcal/mol): -2088.690061878
Atomization energy at 298.15 K (kcal/mol): -2101.4027667091
Atomization enthalpy at 298.15 K (kcal/mol): -2113.257666737
Atomization free energy at 298.15 K (kcal/mol): -1947.4371584691