Molecule SMILES: OC1(CC11CCO1)C#C
Rotational constants A, B, C (GHz): 2.69871, 1.38013, 1.14075
Dipole moment mu (Debye): 1.3914
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1120.6216
Zero-point vibrational energy (Hartree): 0.132983
Internal energy at 0 K (Hartree): -421.745097
Internal energy at 298.15 K (Hartree): -421.736203
Enthalpy at 298.15 K (Hartree): -421.735259
Free energy at 298.15 K (Hartree): -421.778609
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1685.7094296591
Atomization energy at 298.15 K (kcal/mol): -1695.2381538241
Atomization enthalpy at 298.15 K (kcal/mol): -1704.721069832
Atomization free energy at 298.15 K (kcal/mol): -1570.59855119