Molecule SMILES: CCn1c(cnn1)N
Rotational constants A, B, C (GHz): 3.23737, 1.97586, 1.3471
Dipole moment mu (Debye): 5.3217
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 917.5841
Zero-point vibrational energy (Hartree): 0.132035
Internal energy at 0 K (Hartree): -376.102223
Internal energy at 298.15 K (Hartree): -376.094304
Enthalpy at 298.15 K (Hartree): -376.09336
Free energy at 298.15 K (Hartree): -376.134957
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1491.907040063
Atomization energy at 298.15 K (kcal/mol): -1501.157150232
Atomization enthalpy at 298.15 K (kcal/mol): -1510.047697744
Atomization free energy at 298.15 K (kcal/mol): -1384.714697665