Molecule SMILES: CC1OC2C(CC12)C#C
Rotational constants A, B, C (GHz): 4.40799, 1.03156, 0.95923
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1276.7989
Zero-point vibrational energy (Hartree): 0.158279
Internal energy at 0 K (Hartree): -385.826505
Internal energy at 298.15 K (Hartree): -385.817977
Enthalpy at 298.15 K (Hartree): -385.817033
Free energy at 298.15 K (Hartree): -385.859827
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1873.12691518
Atomization energy at 298.15 K (kcal/mol): -1884.663040636
Atomization enthalpy at 298.15 K (kcal/mol): -1895.331948654
Atomization free energy at 298.15 K (kcal/mol): -1744.781871901