Molecule SMILES: CCC(OC=N)C(N)=O
Rotational constants A, B, C (GHz): 1.7309, 1.58983, 0.92544
Dipole moment mu (Debye): 3.7084
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1296.228
Zero-point vibrational energy (Hartree): 0.158393
Internal energy at 0 K (Hartree): -456.387904
Internal energy at 298.15 K (Hartree): -456.377984
Enthalpy at 298.15 K (Hartree): -456.37704
Free energy at 298.15 K (Hartree): -456.423283
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1791.1830249061
Atomization energy at 298.15 K (kcal/mol): -1801.843775307
Atomization enthalpy at 298.15 K (kcal/mol): -1812.512683325
Atomization free energy at 298.15 K (kcal/mol): -1663.25653013