Molecule SMILES: OCC1(OC2CC12)C#C
Rotational constants A, B, C (GHz): 2.35037, 1.60282, 1.18225
Dipole moment mu (Debye): 2.636
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1078.8939
Zero-point vibrational energy (Hartree): 0.133854
Internal energy at 0 K (Hartree): -421.733103
Internal energy at 298.15 K (Hartree): -421.724604
Enthalpy at 298.15 K (Hartree): -421.72366
Free energy at 298.15 K (Hartree): -421.76608
Heat capacity at 298.15 K (cal/mol K): 32.676
Atomization energy at 0 K (kcal/mol): -1678.1830867131
Atomization energy at 298.15 K (kcal/mol): -1687.959676933
Atomization enthalpy at 298.15 K (kcal/mol): -1697.442592941
Atomization free energy at 298.15 K (kcal/mol): -1562.736490929