Molecule SMILES: CC1NC11C2CN2C1C
Rotational constants A, B, C (GHz): 2.54927, 1.40967, 1.20948
Dipole moment mu (Debye): 2.1311
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1158.0204
Zero-point vibrational energy (Hartree): 0.182268
Internal energy at 0 K (Hartree): -383.201985
Internal energy at 298.15 K (Hartree): -383.193082
Enthalpy at 298.15 K (Hartree): -383.192138
Free energy at 298.15 K (Hartree): -383.235216
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1947.526264747
Atomization energy at 298.15 K (kcal/mol): -1960.6035523071
Atomization enthalpy at 298.15 K (kcal/mol): -1972.458452335
Atomization free energy at 298.15 K (kcal/mol): -1805.392966211