Molecule SMILES: O=C1CC(N1)C1COC1
Rotational constants A, B, C (GHz): 5.3974, 0.84481, 0.77011
Dipole moment mu (Debye): 2.0066
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1431.0695
Zero-point vibrational energy (Hartree): 0.148055
Internal energy at 0 K (Hartree): -439.080433
Internal energy at 298.15 K (Hartree): -439.071979
Enthalpy at 298.15 K (Hartree): -439.071035
Free energy at 298.15 K (Hartree): -439.115067
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1747.1889964251
Atomization energy at 298.15 K (kcal/mol): -1757.8817497851
Atomization enthalpy at 298.15 K (kcal/mol): -1767.957661798
Atomization free energy at 298.15 K (kcal/mol): -1625.788595249