Molecule SMILES: CCc1cc([nH]n1)NC
Rotational constants A, B, C (GHz): 3.47514, 0.95079, 0.78924
Dipole moment mu (Debye): 3.3054
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1505.6688
Zero-point vibrational energy (Hartree): 0.17205
Internal energy at 0 K (Hartree): -399.351817
Internal energy at 298.15 K (Hartree): -399.342165
Enthalpy at 298.15 K (Hartree): -399.34122
Free energy at 298.15 K (Hartree): -399.386979
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1892.943021891
Atomization energy at 298.15 K (kcal/mol): -1904.6611249571
Atomization enthalpy at 298.15 K (kcal/mol): -1915.922401471
Atomization free energy at 298.15 K (kcal/mol): -1758.3988172011