Molecule SMILES: CN=C1COCC(=O)N1
Rotational constants A, B, C (GHz): 2.69367, 1.35182, 0.9293
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1226.4273
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -455.182301
Internal energy at 298.15 K (Hartree): -455.173826
Enthalpy at 298.15 K (Hartree): -455.172881
Free energy at 298.15 K (Hartree): -455.215893
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1662.5079118931
Atomization energy at 298.15 K (kcal/mol): -1672.298307311
Atomization enthalpy at 298.15 K (kcal/mol): -1681.78059581
Atomization free energy at 298.15 K (kcal/mol): -1546.831020306