Molecule SMILES: CCOCC(=O)NC=N
Rotational constants A, B, C (GHz): 6.53497, 0.60676, 0.56107
Dipole moment mu (Debye): 5.7955
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1964.8958
Zero-point vibrational energy (Hartree): 0.156745
Internal energy at 0 K (Hartree): -456.35588
Internal energy at 298.15 K (Hartree): -456.345218
Enthalpy at 298.15 K (Hartree): -456.344274
Free energy at 298.15 K (Hartree): -456.394151
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1771.0876766901
Atomization energy at 298.15 K (kcal/mol): -1781.2828154131
Atomization enthalpy at 298.15 K (kcal/mol): -1791.951723431
Atomization free energy at 298.15 K (kcal/mol): -1644.975937942