Molecule SMILES: Cc1c2c(on1)NCC2
Rotational constants A, B, C (GHz): 3.24146, 1.51213, 1.05574
Dipole moment mu (Debye): 3.9836
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1112.7963
Zero-point vibrational energy (Hartree): 0.138356
Internal energy at 0 K (Hartree): -418.004454
Internal energy at 298.15 K (Hartree): -417.996802
Enthalpy at 298.15 K (Hartree): -417.995858
Free energy at 298.15 K (Hartree): -418.036613
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1687.5831715331
Atomization energy at 298.15 K (kcal/mol): -1697.890634367
Atomization enthalpy at 298.15 K (kcal/mol): -1707.373550375
Atomization free energy at 298.15 K (kcal/mol): -1571.263083221