Molecule SMILES: C#CC12OCC1CC=C2
Rotational constants A, B, C (GHz): 2.65708, 1.61648, 1.31031
Dipole moment mu (Debye): 2.144
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1021.9515
Zero-point vibrational energy (Hartree): 0.135964
Internal energy at 0 K (Hartree): -384.64506
Internal energy at 298.15 K (Hartree): -384.637359
Enthalpy at 298.15 K (Hartree): -384.636414
Free energy at 298.15 K (Hartree): -384.677256
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1759.6111645891
Atomization energy at 298.15 K (kcal/mol): -1769.8891345
Atomization enthalpy at 298.15 K (kcal/mol): -1779.371422999
Atomization free energy at 298.15 K (kcal/mol): -1643.930507948