Molecule SMILES: C#CCOC12CC1OC2
Rotational constants A, B, C (GHz): 5.49688, 0.80719, 0.77123
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1462.5321
Zero-point vibrational energy (Hartree): 0.133112
Internal energy at 0 K (Hartree): -421.719258
Internal energy at 298.15 K (Hartree): -421.710569
Enthalpy at 298.15 K (Hartree): -421.709625
Free energy at 298.15 K (Hartree): -421.753545
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1669.4952246081
Atomization energy at 298.15 K (kcal/mol): -1679.1525881181
Atomization enthalpy at 298.15 K (kcal/mol): -1688.635504126
Atomization free energy at 298.15 K (kcal/mol): -1554.870665614