Molecule SMILES: CC(O)C1OC=NC1C
Rotational constants A, B, C (GHz): 2.56775, 1.40306, 0.99991
Dipole moment mu (Debye): 2.1626
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1213.7677
Zero-point vibrational energy (Hartree): 0.170442
Internal energy at 0 K (Hartree): -440.302879
Internal energy at 298.15 K (Hartree): -440.293519
Enthalpy at 298.15 K (Hartree): -440.292574
Free energy at 298.15 K (Hartree): -440.337092
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1886.4332435251
Atomization energy at 298.15 K (kcal/mol): -1898.334579219
Atomization enthalpy at 298.15 K (kcal/mol): -1909.595855733
Atomization free energy at 298.15 K (kcal/mol): -1751.397699288