Molecule SMILES: CCC1NC(C=O)C1O
Rotational constants A, B, C (GHz): 3.39503, 0.94399, 0.83626
Dipole moment mu (Debye): 4.1283
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1432.3346
Zero-point vibrational energy (Hartree): 0.169071
Internal energy at 0 K (Hartree): -440.266751
Internal energy at 298.15 K (Hartree): -440.256818
Enthalpy at 298.15 K (Hartree): -440.255874
Free energy at 298.15 K (Hartree): -440.302308
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -1863.762598373
Atomization energy at 298.15 K (kcal/mol): -1875.3043714101
Atomization enthalpy at 298.15 K (kcal/mol): -1886.566275433
Atomization free energy at 298.15 K (kcal/mol): -1729.570426232