Molecule SMILES: CCc1ccc([nH]1)NC
Rotational constants A, B, C (GHz): 3.19008, 0.97014, 0.81571
Dipole moment mu (Debye): 1.2738
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1502.0019
Zero-point vibrational energy (Hartree): 0.183472
Internal energy at 0 K (Hartree): -383.305438
Internal energy at 298.15 K (Hartree): -383.295615
Enthalpy at 298.15 K (Hartree): -383.29467
Free energy at 298.15 K (Hartree): -383.341092
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -2012.443953324
Atomization energy at 298.15 K (kcal/mol): -2024.9439326041
Atomization enthalpy at 298.15 K (kcal/mol): -2036.798205123
Atomization free energy at 298.15 K (kcal/mol): -1871.8311090951