Molecule SMILES: O=C1C2C3COC1CN23
Rotational constants A, B, C (GHz): 2.62134, 1.96284, 1.73376
Dipole moment mu (Debye): 2.6344
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 855.8158
Zero-point vibrational energy (Hartree): 0.127182
Internal energy at 0 K (Hartree): -437.878223
Internal energy at 298.15 K (Hartree): -437.871776
Enthalpy at 298.15 K (Hartree): -437.870832
Free energy at 298.15 K (Hartree): -437.90899
Heat capacity at 298.15 K (cal/mol K): 25.822
Atomization energy at 0 K (kcal/mol): -1620.6430214491
Atomization energy at 298.15 K (kcal/mol): -1630.8180798841
Atomization enthalpy at 298.15 K (kcal/mol): -1639.707999887
Atomization free energy at 298.15 K (kcal/mol): -1510.1870047421