Molecule SMILES: CC12NCC1OC2C#N
Rotational constants A, B, C (GHz): 2.47636, 1.49328, 1.35047
Dipole moment mu (Debye): 5.7207
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1039.419
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -417.969699
Internal energy at 298.15 K (Hartree): -417.96149
Enthalpy at 298.15 K (Hartree): -417.960546
Free energy at 298.15 K (Hartree): -418.002513
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1665.774096238
Atomization energy at 298.15 K (kcal/mol): -1675.7320365591
Atomization enthalpy at 298.15 K (kcal/mol): -1685.214952567
Atomization free energy at 298.15 K (kcal/mol): -1549.865026321