Molecule SMILES: CC1C2NC1C2(C)C#N
Rotational constants A, B, C (GHz): 3.46688, 1.27505, 1.05362
Dipole moment mu (Debye): 3.795
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1174.6999
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -382.016459
Internal energy at 298.15 K (Hartree): -382.007807
Enthalpy at 298.15 K (Hartree): -382.006862
Free energy at 298.15 K (Hartree): -382.049321
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1831.449649927
Atomization energy at 298.15 K (kcal/mol): -1842.9073367581
Atomization enthalpy at 298.15 K (kcal/mol): -1853.575617267
Atomization free energy at 298.15 K (kcal/mol): -1702.4557623421