Molecule SMILES: CCc1c(c[nH]n1)NC
Rotational constants A, B, C (GHz): 2.0373, 1.48817, 0.92482
Dipole moment mu (Debye): 2.2869
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1313.8383
Zero-point vibrational energy (Hartree): 0.172197
Internal energy at 0 K (Hartree): -399.34695
Internal energy at 298.15 K (Hartree): -399.337412
Enthalpy at 298.15 K (Hartree): -399.336468
Free energy at 298.15 K (Hartree): -399.381677
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1889.888935588
Atomization energy at 298.15 K (kcal/mol): -1901.67857468
Atomization enthalpy at 298.15 K (kcal/mol): -1912.940478703
Atomization free energy at 298.15 K (kcal/mol): -1755.0717644831