Molecule SMILES: OCCC1NC11COC1
Rotational constants A, B, C (GHz): 4.66718, 0.71609, 0.67616
Dipole moment mu (Debye): 1.1804
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1671.2178
Zero-point vibrational energy (Hartree): 0.170321
Internal energy at 0 K (Hartree): -440.223611
Internal energy at 298.15 K (Hartree): -440.214222
Enthalpy at 298.15 K (Hartree): -440.213278
Free energy at 298.15 K (Hartree): -440.258727
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1836.6918601131
Atomization energy at 298.15 K (kcal/mol): -1848.5749980461
Atomization enthalpy at 298.15 K (kcal/mol): -1859.836902069
Atomization free energy at 298.15 K (kcal/mol): -1702.2229565031