Molecule SMILES: CCC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 2.97422, 1.13142, 0.90288
Dipole moment mu (Debye): 1.9212
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1312.5596
Zero-point vibrational energy (Hartree): 0.146268
Internal energy at 0 K (Hartree): -439.106796
Internal energy at 298.15 K (Hartree): -439.097584
Enthalpy at 298.15 K (Hartree): -439.09664
Free energy at 298.15 K (Hartree): -439.141896
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1763.732016192
Atomization energy at 298.15 K (kcal/mol): -1773.94911773
Atomization enthalpy at 298.15 K (kcal/mol): -1784.025029743
Atomization free energy at 298.15 K (kcal/mol): -1642.62403421