Molecule SMILES: O=C1CC2C3NC12C=C3
Rotational constants A, B, C (GHz): 3.58051, 1.52138, 1.48351
Dipole moment mu (Debye): 3.5168
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 924.5285
Zero-point vibrational energy (Hartree): 0.125175
Internal energy at 0 K (Hartree): -400.629368
Internal energy at 298.15 K (Hartree): -400.622784
Enthalpy at 298.15 K (Hartree): -400.62184
Free energy at 298.15 K (Hartree): -400.660124
Heat capacity at 298.15 K (cal/mol K): 27.351
Atomization energy at 0 K (kcal/mol): -1601.1601220171
Atomization energy at 298.15 K (kcal/mol): -1611.249839228
Atomization enthalpy at 298.15 K (kcal/mol): -1620.139759231
Atomization free energy at 298.15 K (kcal/mol): -1490.9532263831