Molecule SMILES: C#CC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.66749, 1.44325, 1.42237
Dipole moment mu (Debye): 1.1019
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 965.9774
Zero-point vibrational energy (Hartree): 0.137938
Internal energy at 0 K (Hartree): -384.65218
Internal energy at 298.15 K (Hartree): -384.645468
Enthalpy at 298.15 K (Hartree): -384.644524
Free energy at 298.15 K (Hartree): -384.683101
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1764.0790286691
Atomization energy at 298.15 K (kcal/mol): -1774.9776049811
Atomization enthalpy at 298.15 K (kcal/mol): -1784.460520989
Atomization free energy at 298.15 K (kcal/mol): -1647.5982980531