Molecule SMILES: CC12C(CO)C1OC2=N
Rotational constants A, B, C (GHz): 2.525, 1.2922, 1.08632
Dipole moment mu (Debye): 2.1608
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1184.2666
Zero-point vibrational energy (Hartree): 0.146466
Internal energy at 0 K (Hartree): -439.052575
Internal energy at 298.15 K (Hartree): -439.043552
Enthalpy at 298.15 K (Hartree): -439.042608
Free energy at 298.15 K (Hartree): -439.086665
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1729.7078507031
Atomization energy at 298.15 K (kcal/mol): -1740.043551442
Atomization enthalpy at 298.15 K (kcal/mol): -1750.119463455
Atomization free energy at 298.15 K (kcal/mol): -1607.966084631