Molecule SMILES: c1c2c(on1)NCC2
Rotational constants A, B, C (GHz): 4.90468, 2.06435, 1.48824
Dipole moment mu (Debye): 4.1989
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 793.9513
Zero-point vibrational energy (Hartree): 0.11082
Internal energy at 0 K (Hartree): -378.706255
Internal energy at 298.15 K (Hartree): -378.700313
Enthalpy at 298.15 K (Hartree): -378.699368
Free energy at 298.15 K (Hartree): -378.736277
Heat capacity at 298.15 K (cal/mol K): 22.941
Atomization energy at 0 K (kcal/mol): -1404.651286104
Atomization energy at 298.15 K (kcal/mol): -1413.365503587
Atomization enthalpy at 298.15 K (kcal/mol): -1421.06943158
Atomization free energy at 298.15 K (kcal/mol): -1309.488291236