Molecule SMILES: OCC12CN1C1CC21O
Rotational constants A, B, C (GHz): 2.45641, 1.80023, 1.26213
Dipole moment mu (Debye): 4.1006
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1019.2542
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -438.981404
Internal energy at 298.15 K (Hartree): -438.973283
Enthalpy at 298.15 K (Hartree): -438.972339
Free energy at 298.15 K (Hartree): -439.013611
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1685.047407664
Atomization energy at 298.15 K (kcal/mol): -1695.949121521
Atomization enthalpy at 298.15 K (kcal/mol): -1706.025033534
Atomization free energy at 298.15 K (kcal/mol): -1562.124042145