Molecule SMILES: CCC1NC2C1OC2=O
Rotational constants A, B, C (GHz): 3.41409, 1.09424, 1.07691
Dipole moment mu (Debye): 4.793
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1214.607
Zero-point vibrational energy (Hartree): 0.148013
Internal energy at 0 K (Hartree): -439.079791
Internal energy at 298.15 K (Hartree): -439.071603
Enthalpy at 298.15 K (Hartree): -439.070659
Free energy at 298.15 K (Hartree): -439.112974
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1746.786135647
Atomization energy at 298.15 K (kcal/mol): -1757.645806401
Atomization enthalpy at 298.15 K (kcal/mol): -1767.721718414
Atomization free energy at 298.15 K (kcal/mol): -1624.475218912