Molecule SMILES: CC1C2NC(C)C12C#N
Rotational constants A, B, C (GHz): 2.14027, 1.46264, 1.21665
Dipole moment mu (Debye): 3.7601
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1143.5982
Zero-point vibrational energy (Hartree): 0.159487
Internal energy at 0 K (Hartree): -382.047178
Internal energy at 298.15 K (Hartree): -382.038272
Enthalpy at 298.15 K (Hartree): -382.037328
Free energy at 298.15 K (Hartree): -382.080422
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1850.726098898
Atomization energy at 298.15 K (kcal/mol): -1862.0243984431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.693306461
Atomization free energy at 298.15 K (kcal/mol): -1721.971919751