Molecule SMILES: CCn1ccc(c1)NC
Rotational constants A, B, C (GHz): 4.81024, 0.84677, 0.76809
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1569.6498
Zero-point vibrational energy (Hartree): 0.183152
Internal energy at 0 K (Hartree): -383.296372
Internal energy at 298.15 K (Hartree): -383.286602
Enthalpy at 298.15 K (Hartree): -383.285658
Free energy at 298.15 K (Hartree): -383.331954
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -2006.7549567301
Atomization energy at 298.15 K (kcal/mol): -2019.2881939871
Atomization enthalpy at 298.15 K (kcal/mol): -2031.143094015
Atomization free energy at 298.15 K (kcal/mol): -1866.096931853