Molecule SMILES: CC12COCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.55403, 1.59105, 1.17944
Dipole moment mu (Debye): 1.2918
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1081.2267
Zero-point vibrational energy (Hartree): 0.147146
Internal energy at 0 K (Hartree): -401.899705
Internal energy at 298.15 K (Hartree): -401.891236
Enthalpy at 298.15 K (Hartree): -401.890292
Free energy at 298.15 K (Hartree): -401.932374
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1770.456402636
Atomization energy at 298.15 K (kcal/mol): -1781.14037087
Atomization enthalpy at 298.15 K (kcal/mol): -1791.216282883
Atomization free energy at 298.15 K (kcal/mol): -1648.078969947