Molecule SMILES: CCC1NC1C(=O)CO
Rotational constants A, B, C (GHz): 3.5833, 0.82468, 0.75368
Dipole moment mu (Debye): 3.986
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1579.5659
Zero-point vibrational energy (Hartree): 0.16924
Internal energy at 0 K (Hartree): -440.274795
Internal energy at 298.15 K (Hartree): -440.264889
Enthalpy at 298.15 K (Hartree): -440.263945
Free energy at 298.15 K (Hartree): -440.31044
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1868.810280769
Atomization energy at 298.15 K (kcal/mol): -1880.368996549
Atomization enthalpy at 298.15 K (kcal/mol): -1891.630900572
Atomization free energy at 298.15 K (kcal/mol): -1734.6733294201