Molecule SMILES: CC12OCC1C2CC#C
Rotational constants A, B, C (GHz): 3.51839, 1.05874, 0.95812
Dipole moment mu (Debye): 1.5285
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1291.2747
Zero-point vibrational energy (Hartree): 0.157232
Internal energy at 0 K (Hartree): -385.817331
Internal energy at 298.15 K (Hartree): -385.8083
Enthalpy at 298.15 K (Hartree): -385.807356
Free energy at 298.15 K (Hartree): -385.851356
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1867.3701476141
Atomization energy at 298.15 K (kcal/mol): -1878.590636043
Atomization enthalpy at 298.15 K (kcal/mol): -1889.259544061
Atomization free energy at 298.15 K (kcal/mol): -1739.466243162