Molecule SMILES: CC1CC11C2C3C1CN23
Rotational constants A, B, C (GHz): 3.74718, 1.35775, 1.21422
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1098.97
Zero-point vibrational energy (Hartree): 0.1717
Internal energy at 0 K (Hartree): -365.926261
Internal energy at 298.15 K (Hartree): -365.918629
Enthalpy at 298.15 K (Hartree): -365.917684
Free energy at 298.15 K (Hartree): -365.95808
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1923.4537644891
Atomization energy at 298.15 K (kcal/mol): -1936.4406907531
Atomization enthalpy at 298.15 K (kcal/mol): -1947.701967267
Atomization free energy at 298.15 K (kcal/mol): -1787.4280110501