Molecule SMILES: N=C1CCC2OCC2O1
Rotational constants A, B, C (GHz): 3.1006, 1.50989, 1.23302
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1035.9469
Zero-point vibrational energy (Hartree): 0.150067
Internal energy at 0 K (Hartree): -439.086977
Internal energy at 298.15 K (Hartree): -439.079603
Enthalpy at 298.15 K (Hartree): -439.078659
Free energy at 298.15 K (Hartree): -439.119127
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1751.295415321
Atomization energy at 298.15 K (kcal/mol): -1762.6658784011
Atomization enthalpy at 298.15 K (kcal/mol): -1772.741790414
Atomization free energy at 298.15 K (kcal/mol): -1628.336281789