Molecule SMILES: CC1OC(=N)CCC1=O
Rotational constants A, B, C (GHz): 2.75483, 1.4257, 1.08307
Dipole moment mu (Debye): 0.753
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1129.3502
Zero-point vibrational energy (Hartree): 0.147654
Internal energy at 0 K (Hartree): -439.127318
Internal energy at 298.15 K (Hartree): -439.118789
Enthalpy at 298.15 K (Hartree): -439.117845
Free energy at 298.15 K (Hartree): -439.160923
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1776.60975589
Atomization energy at 298.15 K (kcal/mol): -1787.255446075
Atomization enthalpy at 298.15 K (kcal/mol): -1797.331358088
Atomization free energy at 298.15 K (kcal/mol): -1654.5636479531