Molecule SMILES: CC1C(=O)CNCC1=O
Rotational constants A, B, C (GHz): 2.17994, 1.58343, 1.21198
Dipole moment mu (Debye): 3.4054
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1089.8233
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -439.120089
Internal energy at 298.15 K (Hartree): -439.111445
Enthalpy at 298.15 K (Hartree): -439.110501
Free energy at 298.15 K (Hartree): -439.153765
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1772.0734933291
Atomization energy at 298.15 K (kcal/mol): -1782.647019979
Atomization enthalpy at 298.15 K (kcal/mol): -1792.722931992
Atomization free energy at 298.15 K (kcal/mol): -1650.071938531