Molecule SMILES: CCc1cc(c[nH]1)NC
Rotational constants A, B, C (GHz): 5.20719, 0.80542, 0.74081
Dipole moment mu (Debye): 1.3387
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.1662
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1618.741
Zero-point vibrational energy (Hartree): 0.183255
Internal energy at 0 K (Hartree): -383.304315
Internal energy at 298.15 K (Hartree): -383.294445
Enthalpy at 298.15 K (Hartree): -383.293501
Free energy at 298.15 K (Hartree): -383.339609
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -2011.739260717
Atomization energy at 298.15 K (kcal/mol): -2024.2097470741
Atomization enthalpy at 298.15 K (kcal/mol): -2036.064647102
Atomization free energy at 298.15 K (kcal/mol): -1870.9005132481