Molecule SMILES: O=CC12CC(O1)C2C#C
Rotational constants A, B, C (GHz): 2.42998, 1.51861, 1.12464
Dipole moment mu (Debye): 2.098
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1080.4895
Zero-point vibrational energy (Hartree): 0.10945
Internal energy at 0 K (Hartree): -420.519927
Internal energy at 298.15 K (Hartree): -420.511714
Enthalpy at 298.15 K (Hartree): -420.51077
Free energy at 298.15 K (Hartree): -420.55349
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1544.7558480431
Atomization energy at 298.15 K (kcal/mol): -1552.934800349
Atomization enthalpy at 298.15 K (kcal/mol): -1561.231724347
Atomization free energy at 298.15 K (kcal/mol): -1443.0479343051