Molecule SMILES: OCC12CC1C(=N)OC2
Rotational constants A, B, C (GHz): 3.96859, 1.11217, 0.99887
Dipole moment mu (Debye): 3.669
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1203.9833
Zero-point vibrational energy (Hartree): 0.148641
Internal energy at 0 K (Hartree): -439.086507
Internal energy at 298.15 K (Hartree): -439.078211
Enthalpy at 298.15 K (Hartree): -439.077267
Free energy at 298.15 K (Hartree): -439.119596
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1751.0004860911
Atomization energy at 298.15 K (kcal/mol): -1761.792385873
Atomization enthalpy at 298.15 K (kcal/mol): -1771.868297886
Atomization free energy at 298.15 K (kcal/mol): -1628.6305835101