Molecule SMILES: OCC1C2CC2N1C=O
Rotational constants A, B, C (GHz): 2.50111, 1.55567, 1.08366
Dipole moment mu (Debye): 5.206
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1114.6936
Zero-point vibrational energy (Hartree): 0.148365
Internal energy at 0 K (Hartree): -439.068032
Internal energy at 298.15 K (Hartree): -439.059985
Enthalpy at 298.15 K (Hartree): -439.059041
Free energy at 298.15 K (Hartree): -439.100765
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1739.4072573161
Atomization energy at 298.15 K (kcal/mol): -1750.355406839
Atomization enthalpy at 298.15 K (kcal/mol): -1760.431318852
Atomization free energy at 298.15 K (kcal/mol): -1616.8139615311