Molecule SMILES: OCC1C2NC2C1CO
Rotational constants A, B, C (GHz): 1.93497, 1.5255, 0.98624
Dipole moment mu (Debye): 1.6133
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1236.6585
Zero-point vibrational energy (Hartree): 0.170811
Internal energy at 0 K (Hartree): -440.218352
Internal energy at 298.15 K (Hartree): -440.209004
Enthalpy at 298.15 K (Hartree): -440.20806
Free energy at 298.15 K (Hartree): -440.252698
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1833.391790282
Atomization energy at 298.15 K (kcal/mol): -1845.3006560841
Atomization enthalpy at 298.15 K (kcal/mol): -1856.562560107
Atomization free energy at 298.15 K (kcal/mol): -1698.4397047421