Molecule SMILES: CCCC1(CC1)CC#C
Rotational constants A, B, C (GHz): 1.77244, 1.21421, 0.8326
Dipole moment mu (Debye): 0.5572
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1507.5943
Zero-point vibrational energy (Hartree): 0.203523
Internal energy at 0 K (Hartree): -351.118125
Internal energy at 298.15 K (Hartree): -351.107631
Enthalpy at 298.15 K (Hartree): -351.106687
Free energy at 298.15 K (Hartree): -351.154148
Heat capacity at 298.15 K (cal/mol K): 39.155
Atomization energy at 0 K (kcal/mol): -2192.1117026951
Atomization energy at 298.15 K (kcal/mol): -2205.9689839421
Atomization enthalpy at 298.15 K (kcal/mol): -2219.00987598
Atomization free energy at 298.15 K (kcal/mol): -2038.9756613531