Molecule SMILES: CCN(C)c1ccc[nH]1
Rotational constants A, B, C (GHz): 3.00692, 1.14223, 1.03596
Dipole moment mu (Debye): 1.8052
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1282.7763
Zero-point vibrational energy (Hartree): 0.183369
Internal energy at 0 K (Hartree): -383.294678
Internal energy at 298.15 K (Hartree): -383.28525
Enthalpy at 298.15 K (Hartree): -383.284306
Free energy at 298.15 K (Hartree): -383.329421
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -2005.691956484
Atomization energy at 298.15 K (kcal/mol): -2018.4398018191
Atomization enthalpy at 298.15 K (kcal/mol): -2030.294701847
Atomization free energy at 298.15 K (kcal/mol): -1864.5074515561