Molecule SMILES: CCc1c[nH]c(c1N)C
Rotational constants A, B, C (GHz): 2.83702, 1.21152, 0.918
Dipole moment mu (Debye): 1.2613
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1345.9241
Zero-point vibrational energy (Hartree): 0.182665
Internal energy at 0 K (Hartree): -383.314789
Internal energy at 298.15 K (Hartree): -383.304495
Enthalpy at 298.15 K (Hartree): -383.30355
Free energy at 298.15 K (Hartree): -383.350563
Heat capacity at 298.15 K (cal/mol K): 37.366
Atomization energy at 0 K (kcal/mol): -2018.3117899831
Atomization energy at 298.15 K (kcal/mol): -2030.516212524
Atomization enthalpy at 298.15 K (kcal/mol): -2042.370485043
Atomization free energy at 298.15 K (kcal/mol): -1877.7742468341