Molecule SMILES: OC12CC1COC2C#C
Rotational constants A, B, C (GHz): 2.4777, 1.61316, 1.20306
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1056.2428
Zero-point vibrational energy (Hartree): 0.134869
Internal energy at 0 K (Hartree): -421.771966
Internal energy at 298.15 K (Hartree): -421.763752
Enthalpy at 298.15 K (Hartree): -421.762808
Free energy at 298.15 K (Hartree): -421.804469
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1702.5699689801
Atomization energy at 298.15 K (kcal/mol): -1712.5253992651
Atomization enthalpy at 298.15 K (kcal/mol): -1722.008315273
Atomization free energy at 298.15 K (kcal/mol): -1586.82593393