Molecule SMILES: COC1CC1CC#C
Rotational constants A, B, C (GHz): 5.52739, 0.99016, 0.93394
Dipole moment mu (Debye): 1.5942
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1276.1506
Zero-point vibrational energy (Hartree): 0.151304
Internal energy at 0 K (Hartree): -347.741901
Internal energy at 298.15 K (Hartree): -347.732911
Enthalpy at 298.15 K (Hartree): -347.731967
Free energy at 298.15 K (Hartree): -347.775956
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1723.885194692
Atomization energy at 298.15 K (kcal/mol): -1734.242230737
Atomization enthalpy at 298.15 K (kcal/mol): -1744.318770259
Atomization free energy at 298.15 K (kcal/mol): -1605.127233915