Molecule SMILES: C#Cc1c(non1)C=O
Rotational constants A, B, C (GHz): 2.29534, 1.6165, 0.94851
Dipole moment mu (Debye): 4.0515
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1102.8118
Zero-point vibrational energy (Hartree): 0.063961
Internal energy at 0 K (Hartree): -451.467315
Internal energy at 298.15 K (Hartree): -451.459846
Enthalpy at 298.15 K (Hartree): -451.458902
Free energy at 298.15 K (Hartree): -451.499874
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1214.875621761
Atomization energy at 298.15 K (kcal/mol): -1219.9659747691
Atomization enthalpy at 298.15 K (kcal/mol): -1225.8909147471
Atomization free energy at 298.15 K (kcal/mol): -1138.663398693