Molecule SMILES: CC(C=O)C1COC=N1
Rotational constants A, B, C (GHz): 2.47099, 1.40008, 1.12918
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1136.5966
Zero-point vibrational energy (Hartree): 0.147232
Internal energy at 0 K (Hartree): -439.107822
Internal energy at 298.15 K (Hartree): -439.098936
Enthalpy at 298.15 K (Hartree): -439.097992
Free energy at 298.15 K (Hartree): -439.142423
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1764.3758404261
Atomization energy at 298.15 K (kcal/mol): -1774.797509898
Atomization enthalpy at 298.15 K (kcal/mol): -1784.873421911
Atomization free energy at 298.15 K (kcal/mol): -1642.954731453