Molecule SMILES: N=C1OC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.422, 1.70814, 1.27731
Dipole moment mu (Debye): 3.7125
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 950.4458
Zero-point vibrational energy (Hartree): 0.114433
Internal energy at 0 K (Hartree): -416.755807
Internal energy at 298.15 K (Hartree): -416.749233
Enthalpy at 298.15 K (Hartree): -416.748289
Free energy at 298.15 K (Hartree): -416.786747
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1531.897561124
Atomization energy at 298.15 K (kcal/mol): -1541.104373172
Atomization enthalpy at 298.15 K (kcal/mol): -1549.40129717
Atomization free energy at 298.15 K (kcal/mol): -1428.183501113