Molecule SMILES: O=C1CC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.6536, 1.4188, 1.04702
Dipole moment mu (Debye): 1.3843
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1128.5913
Zero-point vibrational energy (Hartree): 0.12261
Internal energy at 0 K (Hartree): -400.693155
Internal energy at 298.15 K (Hartree): -400.684729
Enthalpy at 298.15 K (Hartree): -400.683784
Free energy at 298.15 K (Hartree): -400.726478
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1641.1870386001
Atomization energy at 298.15 K (kcal/mol): -1650.1208842331
Atomization enthalpy at 298.15 K (kcal/mol): -1659.010176727
Atomization free energy at 298.15 K (kcal/mol): -1532.590958569