Molecule SMILES: COC1CC1(OC)C#C
Rotational constants A, B, C (GHz): 2.21324, 1.26556, 1.07233
Dipole moment mu (Debye): 0.8677
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1252.1763
Zero-point vibrational energy (Hartree): 0.154943
Internal energy at 0 K (Hartree): -422.946326
Internal energy at 298.15 K (Hartree): -422.936104
Enthalpy at 298.15 K (Hartree): -422.935159
Free energy at 298.15 K (Hartree): -422.981454
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1811.6398183061
Atomization energy at 298.15 K (kcal/mol): -1822.1123160071
Atomization enthalpy at 298.15 K (kcal/mol): -1832.780596516
Atomization free energy at 298.15 K (kcal/mol): -1684.1720326091