Molecule SMILES: CC(CCC1CC1)C#C
Rotational constants A, B, C (GHz): 3.76436, 0.66347, 0.58974
Dipole moment mu (Debye): 0.7234
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1928.4973
Zero-point vibrational energy (Hartree): 0.203808
Internal energy at 0 K (Hartree): -351.115181
Internal energy at 298.15 K (Hartree): -351.104678
Enthalpy at 298.15 K (Hartree): -351.103733
Free energy at 298.15 K (Hartree): -351.151444
Heat capacity at 298.15 K (cal/mol K): 38.879
Atomization energy at 0 K (kcal/mol): -2190.2643161991
Atomization energy at 298.15 K (kcal/mol): -2204.1159498651
Atomization enthalpy at 298.15 K (kcal/mol): -2217.156214394
Atomization free energy at 298.15 K (kcal/mol): -2037.2788770171