Molecule SMILES: C#CCOC1CC2CC12
Rotational constants A, B, C (GHz): 4.82089, 0.8133, 0.77008
Dipole moment mu (Debye): 1.3735
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1509.3807
Zero-point vibrational energy (Hartree): 0.15773
Internal energy at 0 K (Hartree): -385.808798
Internal energy at 298.15 K (Hartree): -385.799994
Enthalpy at 298.15 K (Hartree): -385.79905
Free energy at 298.15 K (Hartree): -385.843122
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1862.0156133171
Atomization energy at 298.15 K (kcal/mol): -1873.3785462891
Atomization enthalpy at 298.15 K (kcal/mol): -1884.047454307
Atomization free energy at 298.15 K (kcal/mol): -1734.299334056