Molecule SMILES: OC1CC(=O)COC1=N
Rotational constants A, B, C (GHz): 2.87816, 1.41953, 1.15784
Dipole moment mu (Debye): 1.1793
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1059.7674
Zero-point vibrational energy (Hartree): 0.124385
Internal energy at 0 K (Hartree): -475.047815
Internal energy at 298.15 K (Hartree): -475.039649
Enthalpy at 298.15 K (Hartree): -475.038705
Free energy at 298.15 K (Hartree): -475.08097
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1590.3876750141
Atomization energy at 298.15 K (kcal/mol): -1599.483417969
Atomization enthalpy at 298.15 K (kcal/mol): -1608.3733379721
Atomization free energy at 298.15 K (kcal/mol): -1481.174126127