Molecule SMILES: CC1C2C1N(C)C2C#N
Rotational constants A, B, C (GHz): 3.05157, 1.26527, 1.06553
Dipole moment mu (Debye): 3.4115
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1188.6193
Zero-point vibrational energy (Hartree): 0.158651
Internal energy at 0 K (Hartree): -382.030702
Internal energy at 298.15 K (Hartree): -382.021753
Enthalpy at 298.15 K (Hartree): -382.020809
Free energy at 298.15 K (Hartree): -382.064236
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1840.3872606141
Atomization energy at 298.15 K (kcal/mol): -1851.6585772721
Atomization enthalpy at 298.15 K (kcal/mol): -1862.32748529
Atomization free energy at 298.15 K (kcal/mol): -1711.815059077