Molecule SMILES: N=C1OCC1CCC=O
Rotational constants A, B, C (GHz): 3.96666, 0.76041, 0.67172
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1608.498
Zero-point vibrational energy (Hartree): 0.146618
Internal energy at 0 K (Hartree): -439.09264
Internal energy at 298.15 K (Hartree): -439.083553
Enthalpy at 298.15 K (Hartree): -439.082609
Free energy at 298.15 K (Hartree): -439.128025
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1754.8489987881
Atomization energy at 298.15 K (kcal/mol): -1765.144538951
Atomization enthalpy at 298.15 K (kcal/mol): -1775.220450964
Atomization free energy at 298.15 K (kcal/mol): -1633.919856871