Molecule SMILES: O=C1C2CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.39781, 1.84762, 1.60417
Dipole moment mu (Debye): 1.5077
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 852.0104
Zero-point vibrational energy (Hartree): 0.127201
Internal energy at 0 K (Hartree): -400.712621
Internal energy at 298.15 K (Hartree): -400.706635
Enthalpy at 298.15 K (Hartree): -400.705691
Free energy at 298.15 K (Hartree): -400.742897
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1653.4021287941
Atomization energy at 298.15 K (kcal/mol): -1663.867096387
Atomization enthalpy at 298.15 K (kcal/mol): -1672.75701639
Atomization free energy at 298.15 K (kcal/mol): -1542.8940288401