Molecule SMILES: C#Cc1cnco1
Rotational constants A, B, C (GHz): 9.85901, 2.01037, 1.66986
Dipole moment mu (Debye): 1.2645
Isotropic polarizability alpha (Bohr^3): 58.6
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 673.579
Zero-point vibrational energy (Hartree): 0.067576
Internal energy at 0 K (Hartree): -322.172641
Internal energy at 298.15 K (Hartree): -322.167108
Enthalpy at 298.15 K (Hartree): -322.166164
Free energy at 298.15 K (Hartree): -322.201892
Heat capacity at 298.15 K (cal/mol K): 20.117
Atomization energy at 0 K (kcal/mol): -1122.941160698
Atomization energy at 298.15 K (kcal/mol): -1128.357818386
Atomization enthalpy at 298.15 K (kcal/mol): -1133.691017377
Atomization free energy at 298.15 K (kcal/mol): -1056.786024373