Molecule SMILES: CC1(CO1)C1NC1C#N
Rotational constants A, B, C (GHz): 2.79663, 1.21205, 1.07187
Dipole moment mu (Debye): 3.3773
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1167.0397
Zero-point vibrational energy (Hartree): 0.134951
Internal energy at 0 K (Hartree): -417.969443
Internal energy at 298.15 K (Hartree): -417.960718
Enthalpy at 298.15 K (Hartree): -417.959774
Free energy at 298.15 K (Hartree): -418.003395
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1665.6134539341
Atomization energy at 298.15 K (kcal/mol): -1675.247599611
Atomization enthalpy at 298.15 K (kcal/mol): -1684.730515619
Atomization free energy at 298.15 K (kcal/mol): -1550.418489259