Molecule SMILES: OC1CC2OC1C1NC21
Rotational constants A, B, C (GHz): 2.93477, 1.75804, 1.5233
Dipole moment mu (Debye): 3.202
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 921.9586
Zero-point vibrational energy (Hartree): 0.150688
Internal energy at 0 K (Hartree): -439.052275
Internal energy at 298.15 K (Hartree): -439.045436
Enthalpy at 298.15 K (Hartree): -439.044492
Free energy at 298.15 K (Hartree): -439.083214
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1729.5195980031
Atomization energy at 298.15 K (kcal/mol): -1741.225778398
Atomization enthalpy at 298.15 K (kcal/mol): -1751.301690411
Atomization free energy at 298.15 K (kcal/mol): -1605.800551072