Molecule SMILES: CC12CC(CC1N2)C#N
Rotational constants A, B, C (GHz): 3.71623, 1.08738, 0.95191
Dipole moment mu (Debye): 2.656
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1258.2115
Zero-point vibrational energy (Hartree): 0.161146
Internal energy at 0 K (Hartree): -382.084915
Internal energy at 298.15 K (Hartree): -382.076645
Enthalpy at 298.15 K (Hartree): -382.075701
Free energy at 298.15 K (Hartree): -382.117642
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1874.4064060311
Atomization energy at 298.15 K (kcal/mol): -1886.1038013001
Atomization enthalpy at 298.15 K (kcal/mol): -1896.772709318
Atomization free energy at 298.15 K (kcal/mol): -1745.3278047311