Molecule SMILES: CC1(CO)C2OC=NC12
Rotational constants A, B, C (GHz): 3.61983, 1.17654, 1.16807
Dipole moment mu (Debye): 1.1145
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1119.072
Zero-point vibrational energy (Hartree): 0.147683
Internal energy at 0 K (Hartree): -439.071626
Internal energy at 298.15 K (Hartree): -439.063137
Enthalpy at 298.15 K (Hartree): -439.062193
Free energy at 298.15 K (Hartree): -439.10484
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1741.6625246621
Atomization energy at 298.15 K (kcal/mol): -1752.333315207
Atomization enthalpy at 298.15 K (kcal/mol): -1762.40922722
Atomization free energy at 298.15 K (kcal/mol): -1619.371060706