Molecule SMILES: Cc1c(cccn1)NC
Rotational constants A, B, C (GHz): 2.53627, 1.52527, 0.9655
Dipole moment mu (Debye): 3.1653
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1224.8025
Zero-point vibrational energy (Hartree): 0.161039
Internal energy at 0 K (Hartree): -382.13407
Internal energy at 298.15 K (Hartree): -382.125461
Enthalpy at 298.15 K (Hartree): -382.124516
Free energy at 298.15 K (Hartree): -382.167033
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1905.251610926
Atomization energy at 298.15 K (kcal/mol): -1916.736280644
Atomization enthalpy at 298.15 K (kcal/mol): -1927.404561153
Atomization free energy at 298.15 K (kcal/mol): -1776.32110175