Molecule SMILES: CC1C(C)C11CC2NC12
Rotational constants A, B, C (GHz): 2.83274, 1.26837, 1.11967
Dipole moment mu (Debye): 1.556
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1222.5863
Zero-point vibrational energy (Hartree): 0.193935
Internal energy at 0 K (Hartree): -367.154342
Internal energy at 298.15 K (Hartree): -367.145249
Enthalpy at 298.15 K (Hartree): -367.144305
Free energy at 298.15 K (Hartree): -367.187801
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2066.234024804
Atomization energy at 298.15 K (kcal/mol): -2080.0812659071
Atomization enthalpy at 298.15 K (kcal/mol): -2092.52916194
Atomization free energy at 298.15 K (kcal/mol): -1917.8664243531