Molecule SMILES: C1C2N1C1(CC1)C21CC1
Rotational constants A, B, C (GHz): 2.23887, 1.93785, 1.32662
Dipole moment mu (Debye): 1.4947
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1040.8397
Zero-point vibrational energy (Hartree): 0.171117
Internal energy at 0 K (Hartree): -365.932301
Internal energy at 298.15 K (Hartree): -365.924494
Enthalpy at 298.15 K (Hartree): -365.92355
Free energy at 298.15 K (Hartree): -365.964203
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1927.243918849
Atomization energy at 298.15 K (kcal/mol): -1940.121031038
Atomization enthalpy at 298.15 K (kcal/mol): -1951.382935061
Atomization free energy at 298.15 K (kcal/mol): -1791.270248657