Molecule SMILES: CC1C2N(C)C1C21CN1
Rotational constants A, B, C (GHz): 2.54847, 1.5851, 1.12621
Dipole moment mu (Debye): 1.5301
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1156.6779
Zero-point vibrational energy (Hartree): 0.182254
Internal energy at 0 K (Hartree): -383.157429
Internal energy at 298.15 K (Hartree): -383.14884
Enthalpy at 298.15 K (Hartree): -383.147895
Free energy at 298.15 K (Hartree): -383.189958
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1919.566973743
Atomization energy at 298.15 K (kcal/mol): -1932.8412991291
Atomization enthalpy at 298.15 K (kcal/mol): -1944.695571648
Atomization free energy at 298.15 K (kcal/mol): -1776.993163889