Molecule SMILES: C1C2C3C4CC3(C4)CN12
Rotational constants A, B, C (GHz): 3.53636, 1.62535, 1.49804
Dipole moment mu (Debye): 1.3826
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 959.0073
Zero-point vibrational energy (Hartree): 0.174906
Internal energy at 0 K (Hartree): -365.908934
Internal energy at 298.15 K (Hartree): -365.902555
Enthalpy at 298.15 K (Hartree): -365.901611
Free energy at 298.15 K (Hartree): -365.939154
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1912.580916046
Atomization energy at 298.15 K (kcal/mol): -1926.3541110871
Atomization enthalpy at 298.15 K (kcal/mol): -1937.61601511
Atomization free energy at 298.15 K (kcal/mol): -1775.551775716