Molecule SMILES: CC(O)C12CC1OC2=N
Rotational constants A, B, C (GHz): 2.60745, 1.46617, 1.07343
Dipole moment mu (Debye): 1.94
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1135.5661
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -439.054366
Internal energy at 298.15 K (Hartree): -439.045584
Enthalpy at 298.15 K (Hartree): -439.04464
Free energy at 298.15 K (Hartree): -439.087913
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1730.8317193221
Atomization energy at 298.15 K (kcal/mol): -1741.3186497301
Atomization enthalpy at 298.15 K (kcal/mol): -1751.394561743
Atomization free energy at 298.15 K (kcal/mol): -1608.749215863