Molecule SMILES: C1CC11CC2NC12
Rotational constants A, B, C (GHz): 5.84072, 2.32372, 2.10228
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 677.5094
Zero-point vibrational energy (Hartree): 0.138058
Internal energy at 0 K (Hartree): -288.57311
Internal energy at 298.15 K (Hartree): -288.56711
Enthalpy at 298.15 K (Hartree): -288.566166
Free energy at 298.15 K (Hartree): -288.602586
Heat capacity at 298.15 K (cal/mol K): 24.005
Atomization energy at 0 K (kcal/mol): -1509.88705544
Atomization energy at 298.15 K (kcal/mol): -1520.3426103981
Atomization enthalpy at 298.15 K (kcal/mol): -1529.233785419
Atomization free energy at 298.15 K (kcal/mol): -1404.016246996