Molecule SMILES: C#CC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.95083, 1.27186, 1.18177
Dipole moment mu (Debye): 1.3207
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1067.3472
Zero-point vibrational energy (Hartree): 0.136815
Internal energy at 0 K (Hartree): -421.763235
Internal energy at 298.15 K (Hartree): -421.75589
Enthalpy at 298.15 K (Hartree): -421.754946
Free energy at 298.15 K (Hartree): -421.794796
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1697.0911879011
Atomization energy at 298.15 K (kcal/mol): -1707.5919235071
Atomization enthalpy at 298.15 K (kcal/mol): -1717.0748395151
Atomization free energy at 298.15 K (kcal/mol): -1580.7560393731