Molecule SMILES: CCc1c([nH]cc1N)C
Rotational constants A, B, C (GHz): 1.94837, 1.65642, 0.96404
Dipole moment mu (Debye): 1.8457
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1280.194
Zero-point vibrational energy (Hartree): 0.182657
Internal energy at 0 K (Hartree): -383.314914
Internal energy at 298.15 K (Hartree): -383.30462
Enthalpy at 298.15 K (Hartree): -383.303676
Free energy at 298.15 K (Hartree): -383.350426
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -2018.390228608
Atomization energy at 298.15 K (kcal/mol): -2030.5946511491
Atomization enthalpy at 298.15 K (kcal/mol): -2042.449551177
Atomization free energy at 298.15 K (kcal/mol): -1877.6882781011