Molecule SMILES: COC(C)C#C
Rotational constants A, B, C (GHz): 6.54157, 2.38245, 1.86601
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 55.84
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 675.6208
Zero-point vibrational energy (Hartree): 0.116766
Internal energy at 0 K (Hartree): -270.38418
Internal energy at 298.15 K (Hartree): -270.376713
Enthalpy at 298.15 K (Hartree): -270.375769
Free energy at 298.15 K (Hartree): -270.415376
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1307.450769513
Atomization energy at 298.15 K (kcal/mol): -1315.208035771
Atomization enthalpy at 298.15 K (kcal/mol): -1322.913846291
Atomization free energy at 298.15 K (kcal/mol): -1218.523959087