Molecule SMILES: COC12CCC1C2C#C
Rotational constants A, B, C (GHz): 2.38687, 1.42115, 1.1222
Dipole moment mu (Debye): 0.7016
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1168.3232
Zero-point vibrational energy (Hartree): 0.157367
Internal energy at 0 K (Hartree): -385.815983
Internal energy at 298.15 K (Hartree): -385.806917
Enthalpy at 298.15 K (Hartree): -385.805973
Free energy at 298.15 K (Hartree): -385.849723
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1866.5242654821
Atomization energy at 298.15 K (kcal/mol): -1877.7227910961
Atomization enthalpy at 298.15 K (kcal/mol): -1888.391699114
Atomization free energy at 298.15 K (kcal/mol): -1738.441520965