Molecule SMILES: CC1NC11CC2CN2C1
Rotational constants A, B, C (GHz): 3.1368, 1.29946, 1.18762
Dipole moment mu (Debye): 1.2753
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1148.4553
Zero-point vibrational energy (Hartree): 0.184395
Internal energy at 0 K (Hartree): -383.231409
Internal energy at 298.15 K (Hartree): -383.22327
Enthalpy at 298.15 K (Hartree): -383.222326
Free energy at 298.15 K (Hartree): -383.263884
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1965.990089563
Atomization energy at 298.15 K (kcal/mol): -1979.5467939991
Atomization enthalpy at 298.15 K (kcal/mol): -1991.401694027
Atomization free energy at 298.15 K (kcal/mol): -1823.3823942231