Molecule SMILES: CCc1cc([nH]c1)NC
Rotational constants A, B, C (GHz): 3.70983, 0.87862, 0.78714
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1557.9712
Zero-point vibrational energy (Hartree): 0.183403
Internal energy at 0 K (Hartree): -383.303609
Internal energy at 298.15 K (Hartree): -383.293741
Enthalpy at 298.15 K (Hartree): -383.292797
Free energy at 298.15 K (Hartree): -383.339444
Heat capacity at 298.15 K (cal/mol K): 35.929
Atomization energy at 0 K (kcal/mol): -2011.296239363
Atomization energy at 298.15 K (kcal/mol): -2023.7679807381
Atomization enthalpy at 298.15 K (kcal/mol): -2035.622880766
Atomization free energy at 298.15 K (kcal/mol): -1870.7969742631