Molecule SMILES: OC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 4.70686, 1.56451, 1.44118
Dipole moment mu (Debye): 1.2007
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 905.4089
Zero-point vibrational energy (Hartree): 0.12935
Internal energy at 0 K (Hartree): -346.532756
Internal energy at 298.15 K (Hartree): -346.525211
Enthalpy at 298.15 K (Hartree): -346.524267
Free energy at 298.15 K (Hartree): -346.564046
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1592.987444801
Atomization energy at 298.15 K (kcal/mol): -1602.474125863
Atomization enthalpy at 298.15 K (kcal/mol): -1611.364673375
Atomization free energy at 298.15 K (kcal/mol): -1485.865383411