Molecule SMILES: COCC1OC(=N)C1N
Rotational constants A, B, C (GHz): 3.17796, 0.9313, 0.79824
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1474.7031
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -456.319099
Internal energy at 298.15 K (Hartree): -456.309302
Enthalpy at 298.15 K (Hartree): -456.308358
Free energy at 298.15 K (Hartree): -456.354684
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1748.0072681611
Atomization energy at 298.15 K (kcal/mol): -1758.745202169
Atomization enthalpy at 298.15 K (kcal/mol): -1769.4141101871
Atomization free energy at 298.15 K (kcal/mol): -1620.2100402391