Molecule SMILES: CC12C3OC3C1C2C#N
Rotational constants A, B, C (GHz): 2.55639, 1.69006, 1.28622
Dipole moment mu (Debye): 6.1291
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1007.2839
Zero-point vibrational energy (Hartree): 0.123228
Internal energy at 0 K (Hartree): -400.679739
Internal energy at 298.15 K (Hartree): -400.671983
Enthalpy at 298.15 K (Hartree): -400.671039
Free energy at 298.15 K (Hartree): -400.71176
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1632.7683778561
Atomization energy at 298.15 K (kcal/mol): -1642.1226545191
Atomization enthalpy at 298.15 K (kcal/mol): -1651.012574522
Atomization free energy at 298.15 K (kcal/mol): -1523.3552811071