Molecule SMILES: COCC1NC(=N)C1O
Rotational constants A, B, C (GHz): 3.0474, 0.96971, 0.85399
Dipole moment mu (Debye): 2.5354
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1413.9834
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -456.31674
Internal energy at 298.15 K (Hartree): -456.307006
Enthalpy at 298.15 K (Hartree): -456.306062
Free energy at 298.15 K (Hartree): -456.352051
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1746.52697443
Atomization energy at 298.15 K (kcal/mol): -1757.3044415051
Atomization enthalpy at 298.15 K (kcal/mol): -1767.973349523
Atomization free energy at 298.15 K (kcal/mol): -1618.557809042