Molecule SMILES: CCc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.09446, 1.76819, 1.2206
Dipole moment mu (Debye): 1.0827
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1018.8326
Zero-point vibrational energy (Hartree): 0.155203
Internal energy at 0 K (Hartree): -344.023049
Internal energy at 298.15 K (Hartree): -344.01451
Enthalpy at 298.15 K (Hartree): -344.013566
Free energy at 298.15 K (Hartree): -344.056655
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1739.432985185
Atomization energy at 298.15 K (kcal/mol): -1750.07240028
Atomization enthalpy at 298.15 K (kcal/mol): -1760.148939802
Atomization free energy at 298.15 K (kcal/mol): -1620.033082701