Molecule SMILES: C1C(=O)C2(N1)COC2
Rotational constants A, B, C (GHz): 3.61593, 1.82807, 1.4962
Dipole moment mu (Debye): 2.9963
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 855.603
Zero-point vibrational energy (Hartree): 0.11861
Internal energy at 0 K (Hartree): -399.76069
Internal energy at 298.15 K (Hartree): -399.753515
Enthalpy at 298.15 K (Hartree): -399.752571
Free energy at 298.15 K (Hartree): -399.792557
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1450.7380571
Atomization energy at 298.15 K (kcal/mol): -1459.56710873
Atomization enthalpy at 298.15 K (kcal/mol): -1467.864660237
Atomization free energy at 298.15 K (kcal/mol): -1350.099418698