Molecule SMILES: OCC1C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.16292, 1.65381, 1.15065
Dipole moment mu (Debye): 3.5456
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1094.2423
Zero-point vibrational energy (Hartree): 0.146725
Internal energy at 0 K (Hartree): -439.028862
Internal energy at 298.15 K (Hartree): -439.020118
Enthalpy at 298.15 K (Hartree): -439.019174
Free energy at 298.15 K (Hartree): -439.063
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1714.827729786
Atomization energy at 298.15 K (kcal/mol): -1725.338505536
Atomization enthalpy at 298.15 K (kcal/mol): -1735.414417549
Atomization free energy at 298.15 K (kcal/mol): -1593.1160841461