Molecule SMILES: OCC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.7037, 1.5426, 1.18152
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1037.8767
Zero-point vibrational energy (Hartree): 0.124579
Internal energy at 0 K (Hartree): -437.8295
Internal energy at 298.15 K (Hartree): -437.82186
Enthalpy at 298.15 K (Hartree): -437.820916
Free energy at 298.15 K (Hartree): -437.862318
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1590.068900442
Atomization energy at 298.15 K (kcal/mol): -1599.49534064
Atomization enthalpy at 298.15 K (kcal/mol): -1608.385260643
Atomization free energy at 298.15 K (kcal/mol): -1480.899904694