Molecule SMILES: OCCC1NC1CO
Rotational constants A, B, C (GHz): 4.8689, 0.84788, 0.79811
Dipole moment mu (Debye): 3.0951
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1440.4277
Zero-point vibrational energy (Hartree): 0.165036
Internal energy at 0 K (Hartree): -402.157643
Internal energy at 298.15 K (Hartree): -402.148324
Enthalpy at 298.15 K (Hartree): -402.14738
Free energy at 298.15 K (Hartree): -402.192694
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1699.144397349
Atomization energy at 298.15 K (kcal/mol): -1710.182280659
Atomization enthalpy at 298.15 K (kcal/mol): -1720.851816186
Atomization free energy at 298.15 K (kcal/mol): -1573.761824059