Molecule SMILES: CCC1OC(=N)C2OC12
Rotational constants A, B, C (GHz): 2.85294, 1.37334, 1.02997
Dipole moment mu (Debye): 3.3167
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1181.4531
Zero-point vibrational energy (Hartree): 0.147929
Internal energy at 0 K (Hartree): -439.086889
Internal energy at 298.15 K (Hartree): -439.078722
Enthalpy at 298.15 K (Hartree): -439.077778
Free energy at 298.15 K (Hartree): -439.119897
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1751.240194529
Atomization energy at 298.15 K (kcal/mol): -1762.113042972
Atomization enthalpy at 298.15 K (kcal/mol): -1772.188954985
Atomization free energy at 298.15 K (kcal/mol): -1628.819463719