Molecule SMILES: O=C1NC=CC2CC2N1
Rotational constants A, B, C (GHz): 2.89437, 1.59419, 1.0936
Dipole moment mu (Debye): 2.9611
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1074.1718
Zero-point vibrational energy (Hartree): 0.139909
Internal energy at 0 K (Hartree): -418.041908
Internal energy at 298.15 K (Hartree): -418.034553
Enthalpy at 298.15 K (Hartree): -418.033609
Free energy at 298.15 K (Hartree): -418.073781
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1711.085893619
Atomization energy at 298.15 K (kcal/mol): -1721.5797266261
Atomization enthalpy at 298.15 K (kcal/mol): -1731.062642634
Atomization free energy at 298.15 K (kcal/mol): -1594.586337733