Molecule SMILES: CN1C2C3NC3C1C2O
Rotational constants A, B, C (GHz): 2.79536, 1.73373, 1.36557
Dipole moment mu (Debye): 2.111
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 988.2456
Zero-point vibrational energy (Hartree): 0.161027
Internal energy at 0 K (Hartree): -419.120468
Internal energy at 298.15 K (Hartree): -419.112925
Enthalpy at 298.15 K (Hartree): -419.11198
Free energy at 298.15 K (Hartree): -419.152453
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1760.040380745
Atomization energy at 298.15 K (kcal/mol): -1772.1933475481
Atomization enthalpy at 298.15 K (kcal/mol): -1782.861628057
Atomization free energy at 298.15 K (kcal/mol): -1630.240144095