Molecule SMILES: CCC1(O)CNC1C=O
Rotational constants A, B, C (GHz): 2.10451, 1.32925, 1.08881
Dipole moment mu (Debye): 1.7268
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1228.7702
Zero-point vibrational energy (Hartree): 0.168699
Internal energy at 0 K (Hartree): -440.270241
Internal energy at 298.15 K (Hartree): -440.260402
Enthalpy at 298.15 K (Hartree): -440.259458
Free energy at 298.15 K (Hartree): -440.305197
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1865.952604783
Atomization energy at 298.15 K (kcal/mol): -1877.553363666
Atomization enthalpy at 298.15 K (kcal/mol): -1888.815267689
Atomization free energy at 298.15 K (kcal/mol): -1731.383299733