Molecule SMILES: C1CN1C1CCC2NC12
Rotational constants A, B, C (GHz): 3.38885, 1.31362, 1.14261
Dipole moment mu (Debye): 2.2253
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1147.8803
Zero-point vibrational energy (Hartree): 0.185559
Internal energy at 0 K (Hartree): -383.220873
Internal energy at 298.15 K (Hartree): -383.213055
Enthalpy at 298.15 K (Hartree): -383.21211
Free energy at 298.15 K (Hartree): -383.253355
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1959.378654739
Atomization energy at 298.15 K (kcal/mol): -1973.1367895641
Atomization enthalpy at 298.15 K (kcal/mol): -1984.991062083
Atomization free energy at 298.15 K (kcal/mol): -1816.775351962