Molecule SMILES: CC1CC2NC2C1C#N
Rotational constants A, B, C (GHz): 2.20356, 1.77104, 1.17597
Dipole moment mu (Debye): 5.2648
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1089.7608
Zero-point vibrational energy (Hartree): 0.161268
Internal energy at 0 K (Hartree): -382.073148
Internal energy at 298.15 K (Hartree): -382.06492
Enthalpy at 298.15 K (Hartree): -382.063976
Free energy at 298.15 K (Hartree): -382.10631
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1867.022507628
Atomization energy at 298.15 K (kcal/mol): -1878.746258275
Atomization enthalpy at 298.15 K (kcal/mol): -1889.415166293
Atomization free energy at 298.15 K (kcal/mol): -1738.216872743