Molecule SMILES: COC(=N)N1CC1CO
Rotational constants A, B, C (GHz): 2.5027, 1.2518, 1.00616
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1248.3758
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -456.31398
Internal energy at 298.15 K (Hartree): -456.30453
Enthalpy at 298.15 K (Hartree): -456.303586
Free energy at 298.15 K (Hartree): -456.348645
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1744.79504959
Atomization energy at 298.15 K (kcal/mol): -1755.750729221
Atomization enthalpy at 298.15 K (kcal/mol): -1766.419637239
Atomization free energy at 298.15 K (kcal/mol): -1616.420513388