Molecule SMILES: OC1C2OC2C1C1CN1
Rotational constants A, B, C (GHz): 3.03296, 1.2935, 1.05815
Dipole moment mu (Debye): 2.6296
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1152.4614
Zero-point vibrational energy (Hartree): 0.148081
Internal energy at 0 K (Hartree): -439.004286
Internal energy at 298.15 K (Hartree): -438.996287
Enthalpy at 298.15 K (Hartree): -438.995343
Free energy at 298.15 K (Hartree): -439.037412
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1699.4060686021
Atomization energy at 298.15 K (kcal/mol): -1710.384338557
Atomization enthalpy at 298.15 K (kcal/mol): -1720.46025057
Atomization free energy at 298.15 K (kcal/mol): -1577.0593838541