Molecule SMILES: CN1CCN=COC1=O
Rotational constants A, B, C (GHz): 2.55387, 1.71053, 1.11085
Dipole moment mu (Debye): 3.7969
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1073.008
Zero-point vibrational energy (Hartree): 0.137101
Internal energy at 0 K (Hartree): -455.182635
Internal energy at 298.15 K (Hartree): -455.174249
Enthalpy at 298.15 K (Hartree): -455.173305
Free energy at 298.15 K (Hartree): -455.216207
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1662.717499899
Atomization energy at 298.15 K (kcal/mol): -1672.563743618
Atomization enthalpy at 298.15 K (kcal/mol): -1682.0466596261
Atomization free energy at 298.15 K (kcal/mol): -1547.028058132