Molecule SMILES: CC1(C)C2N1CC21CN1
Rotational constants A, B, C (GHz): 3.34351, 1.22029, 1.15967
Dipole moment mu (Debye): 2.3437
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1184.0273
Zero-point vibrational energy (Hartree): 0.182191
Internal energy at 0 K (Hartree): -383.199186
Internal energy at 298.15 K (Hartree): -383.190426
Enthalpy at 298.15 K (Hartree): -383.189482
Free energy at 298.15 K (Hartree): -383.231961
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1945.769867056
Atomization energy at 298.15 K (kcal/mol): -1958.9368884031
Atomization enthalpy at 298.15 K (kcal/mol): -1970.791788431
Atomization free energy at 298.15 K (kcal/mol): -1803.350424416