Molecule SMILES: CC1NC11C2NC1C2O
Rotational constants A, B, C (GHz): 2.92458, 1.41799, 1.15136
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1118.5337
Zero-point vibrational energy (Hartree): 0.160062
Internal energy at 0 K (Hartree): -419.100239
Internal energy at 298.15 K (Hartree): -419.092204
Enthalpy at 298.15 K (Hartree): -419.09126
Free energy at 298.15 K (Hartree): -419.132532
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1747.346501184
Atomization energy at 298.15 K (kcal/mol): -1759.190733559
Atomization enthalpy at 298.15 K (kcal/mol): -1769.859641577
Atomization free energy at 298.15 K (kcal/mol): -1617.7395373061