Molecule SMILES: O=CC1C2COC12C#C
Rotational constants A, B, C (GHz): 2.57257, 1.32485, 1.02233
Dipole moment mu (Debye): 3.2921
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1154.7088
Zero-point vibrational energy (Hartree): 0.110139
Internal energy at 0 K (Hartree): -420.548467
Internal energy at 298.15 K (Hartree): -420.540281
Enthalpy at 298.15 K (Hartree): -420.539337
Free energy at 298.15 K (Hartree): -420.58153
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1562.6649549031
Atomization energy at 298.15 K (kcal/mol): -1570.8608499521
Atomization enthalpy at 298.15 K (kcal/mol): -1579.15777395
Atomization free energy at 298.15 K (kcal/mol): -1460.643286665