Molecule SMILES: CC1C(O)CNCC1=O
Rotational constants A, B, C (GHz): 2.07923, 1.77529, 1.16845
Dipole moment mu (Debye): 3.8779
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1111.7334
Zero-point vibrational energy (Hartree): 0.172029
Internal energy at 0 K (Hartree): -440.307721
Internal energy at 298.15 K (Hartree): -440.298987
Enthalpy at 298.15 K (Hartree): -440.298043
Free energy at 298.15 K (Hartree): -440.340976
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1889.4716421031
Atomization energy at 298.15 K (kcal/mol): -1901.765798431
Atomization enthalpy at 298.15 K (kcal/mol): -1913.027702454
Atomization free energy at 298.15 K (kcal/mol): -1753.834944244