Molecule SMILES: CC12NC1C1OCC21O
Rotational constants A, B, C (GHz): 2.55166, 1.86146, 1.37207
Dipole moment mu (Debye): 2.1538
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 978.5374
Zero-point vibrational energy (Hartree): 0.146796
Internal energy at 0 K (Hartree): -439.002466
Internal energy at 298.15 K (Hartree): -438.994474
Enthalpy at 298.15 K (Hartree): -438.99353
Free energy at 298.15 K (Hartree): -439.034362
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1698.2640022221
Atomization energy at 298.15 K (kcal/mol): -1709.2466647401
Atomization enthalpy at 298.15 K (kcal/mol): -1719.322576753
Atomization free energy at 298.15 K (kcal/mol): -1575.145481404