Molecule SMILES: O=CC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 3.91765, 1.07103, 1.01223
Dipole moment mu (Debye): 3.1086
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1202.6427
Zero-point vibrational energy (Hartree): 0.134324
Internal energy at 0 K (Hartree): -421.800246
Internal energy at 298.15 K (Hartree): -421.791579
Enthalpy at 298.15 K (Hartree): -421.790635
Free energy at 298.15 K (Hartree): -421.834589
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1720.3159235001
Atomization energy at 298.15 K (kcal/mol): -1729.9870922081
Atomization enthalpy at 298.15 K (kcal/mol): -1739.470008216
Atomization free energy at 298.15 K (kcal/mol): -1605.72650501