Molecule SMILES: CCC1NC11COC1=O
Rotational constants A, B, C (GHz): 3.66701, 0.97335, 0.87186
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1369.3927
Zero-point vibrational energy (Hartree): 0.147421
Internal energy at 0 K (Hartree): -439.087814
Internal energy at 298.15 K (Hartree): -439.079067
Enthalpy at 298.15 K (Hartree): -439.078123
Free energy at 298.15 K (Hartree): -439.121879
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1751.820640354
Atomization energy at 298.15 K (kcal/mol): -1762.3295335771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.40544559
Atomization free energy at 298.15 K (kcal/mol): -1630.063186557