Molecule SMILES: CC1OC(=N)C1N
Rotational constants A, B, C (GHz): 3.82889, 2.61094, 1.79849
Dipole moment mu (Debye): 1.6311
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 723.7905
Zero-point vibrational energy (Hartree): 0.125617
Internal energy at 0 K (Hartree): -341.831947
Internal energy at 298.15 K (Hartree): -341.824619
Enthalpy at 298.15 K (Hartree): -341.823675
Free energy at 298.15 K (Hartree): -341.863249
Heat capacity at 298.15 K (cal/mol K): 26.422
Atomization energy at 0 K (kcal/mol): -1387.0295783661
Atomization energy at 298.15 K (kcal/mol): -1395.76199361
Atomization enthalpy at 298.15 K (kcal/mol): -1404.060172626
Atomization free energy at 298.15 K (kcal/mol): -1288.425951651