Molecule SMILES: Cc1c[nH]c2c1NCC2
Rotational constants A, B, C (GHz): 2.97206, 1.54912, 1.04459
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1153.0953
Zero-point vibrational energy (Hartree): 0.162445
Internal energy at 0 K (Hartree): -382.100929
Internal energy at 298.15 K (Hartree): -382.092708
Enthalpy at 298.15 K (Hartree): -382.091764
Free energy at 298.15 K (Hartree): -382.133613
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1884.455335157
Atomization energy at 298.15 K (kcal/mol): -1896.1834783671
Atomization enthalpy at 298.15 K (kcal/mol): -1906.852386385
Atomization free energy at 298.15 K (kcal/mol): -1755.3497509701