Molecule SMILES: CC12OC1CC=C2C#C
Rotational constants A, B, C (GHz): 2.74971, 1.5358, 1.10882
Dipole moment mu (Debye): 1.8078
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1102.236
Zero-point vibrational energy (Hartree): 0.134239
Internal energy at 0 K (Hartree): -384.659081
Internal energy at 298.15 K (Hartree): -384.650777
Enthalpy at 298.15 K (Hartree): -384.649833
Free energy at 298.15 K (Hartree): -384.691599
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1768.4094682781
Atomization energy at 298.15 K (kcal/mol): -1778.309050262
Atomization enthalpy at 298.15 K (kcal/mol): -1787.79196627
Atomization free energy at 298.15 K (kcal/mol): -1652.930869535