Molecule SMILES: OC1C2COC=NCC12
Rotational constants A, B, C (GHz): 2.91703, 1.47976, 1.19341
Dipole moment mu (Debye): 3.4501
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1055.8915
Zero-point vibrational energy (Hartree): 0.149983
Internal energy at 0 K (Hartree): -439.062803
Internal energy at 298.15 K (Hartree): -439.055084
Enthalpy at 298.15 K (Hartree): -439.05414
Free energy at 298.15 K (Hartree): -439.094865
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1736.126012755
Atomization energy at 298.15 K (kcal/mol): -1747.2799852301
Atomization enthalpy at 298.15 K (kcal/mol): -1757.3558972431
Atomization free energy at 298.15 K (kcal/mol): -1613.1116584311