Molecule SMILES: CC1COC(CC=O)=N1
Rotational constants A, B, C (GHz): 3.53864, 0.92828, 0.77983
Dipole moment mu (Debye): 3.7363
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1455.6314
Zero-point vibrational energy (Hartree): 0.146363
Internal energy at 0 K (Hartree): -439.118904
Internal energy at 298.15 K (Hartree): -439.109685
Enthalpy at 298.15 K (Hartree): -439.108741
Free energy at 298.15 K (Hartree): -439.154886
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1771.3298951641
Atomization energy at 298.15 K (kcal/mol): -1781.5426041391
Atomization enthalpy at 298.15 K (kcal/mol): -1791.618516152
Atomization free energy at 298.15 K (kcal/mol): -1650.77537612