Molecule SMILES: O=C1CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.72264, 1.73968, 1.49679
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 875.0921
Zero-point vibrational energy (Hartree): 0.12715
Internal energy at 0 K (Hartree): -400.714311
Internal energy at 298.15 K (Hartree): -400.708326
Enthalpy at 298.15 K (Hartree): -400.707382
Free energy at 298.15 K (Hartree): -400.744652
Heat capacity at 298.15 K (cal/mol K): 24.881
Atomization energy at 0 K (kcal/mol): -1654.4626190041
Atomization energy at 298.15 K (kcal/mol): -1664.9282141061
Atomization enthalpy at 298.15 K (kcal/mol): -1673.818134109
Atomization free energy at 298.15 K (kcal/mol): -1543.9953071351