Molecule SMILES: OC1C(O)C1CC1CN1
Rotational constants A, B, C (GHz): 3.16425, 1.03916, 0.95206
Dipole moment mu (Debye): 3.6043
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1309.7346
Zero-point vibrational energy (Hartree): 0.171065
Internal energy at 0 K (Hartree): -440.224606
Internal energy at 298.15 K (Hartree): -440.215531
Enthalpy at 298.15 K (Hartree): -440.214587
Free energy at 298.15 K (Hartree): -440.258576
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1837.3162315681
Atomization energy at 298.15 K (kcal/mol): -1849.396407327
Atomization enthalpy at 298.15 K (kcal/mol): -1860.65831135
Atomization free energy at 298.15 K (kcal/mol): -1702.128202644