Molecule SMILES: O=C1CC2C3CN2C1C3
Rotational constants A, B, C (GHz): 3.60011, 1.61045, 1.48251
Dipole moment mu (Debye): 3.5132
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 930.2551
Zero-point vibrational energy (Hartree): 0.151371
Internal energy at 0 K (Hartree): -401.943525
Internal energy at 298.15 K (Hartree): -401.937223
Enthalpy at 298.15 K (Hartree): -401.936279
Free energy at 298.15 K (Hartree): -401.974011
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1797.9538470161
Atomization energy at 298.15 K (kcal/mol): -1809.997627253
Atomization enthalpy at 298.15 K (kcal/mol): -1820.073539266
Atomization free energy at 298.15 K (kcal/mol): -1674.2065621801