Molecule SMILES: O=C1CN2C3CC2C3N1
Rotational constants A, B, C (GHz): 4.39877, 1.42201, 1.23153
Dipole moment mu (Debye): 3.8014
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1000.9817
Zero-point vibrational energy (Hartree): 0.138704
Internal energy at 0 K (Hartree): -417.975613
Internal energy at 298.15 K (Hartree): -417.968913
Enthalpy at 298.15 K (Hartree): -417.967969
Free energy at 298.15 K (Hartree): -418.006704
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1669.4851844641
Atomization energy at 298.15 K (kcal/mol): -1680.3900358661
Atomization enthalpy at 298.15 K (kcal/mol): -1689.872951874
Atomization free energy at 298.15 K (kcal/mol): -1552.4949165401