Molecule SMILES: C1NC1C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.80164, 1.34185, 1.19922
Dipole moment mu (Debye): 2.1769
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1087.6531
Zero-point vibrational energy (Hartree): 0.160478
Internal energy at 0 K (Hartree): -381.947809
Internal energy at 298.15 K (Hartree): -381.940294
Enthalpy at 298.15 K (Hartree): -381.93935
Free energy at 298.15 K (Hartree): -381.979891
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1788.371157077
Atomization energy at 298.15 K (kcal/mol): -1800.542321641
Atomization enthalpy at 298.15 K (kcal/mol): -1811.211229659
Atomization free energy at 298.15 K (kcal/mol): -1658.887812472