Molecule SMILES: COC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.02447, 1.77736, 1.14525
Dipole moment mu (Debye): 1.109
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1128.8899
Zero-point vibrational energy (Hartree): 0.157852
Internal energy at 0 K (Hartree): -385.813484
Internal energy at 298.15 K (Hartree): -385.80461
Enthalpy at 298.15 K (Hartree): -385.803666
Free energy at 298.15 K (Hartree): -385.846976
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1864.9561204911
Atomization energy at 298.15 K (kcal/mol): -1876.2751278331
Atomization enthalpy at 298.15 K (kcal/mol): -1886.944035851
Atomization free energy at 298.15 K (kcal/mol): -1736.717753742