Molecule SMILES: CC1C2NC2(C)C11CC1
Rotational constants A, B, C (GHz): 2.02194, 1.76009, 1.2833
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1130.4617
Zero-point vibrational energy (Hartree): 0.193866
Internal energy at 0 K (Hartree): -367.167276
Internal energy at 298.15 K (Hartree): -367.15827
Enthalpy at 298.15 K (Hartree): -367.157326
Free energy at 298.15 K (Hartree): -367.200308
Heat capacity at 298.15 K (cal/mol K): 35.495
Atomization energy at 0 K (kcal/mol): -2074.35022621
Atomization energy at 298.15 K (kcal/mol): -2088.2520605961
Atomization enthalpy at 298.15 K (kcal/mol): -2100.699956629
Atomization free energy at 298.15 K (kcal/mol): -1925.714679416