Molecule SMILES: CCC1OC(=N)OC1C
Rotational constants A, B, C (GHz): 2.42905, 1.34242, 0.95991
Dipole moment mu (Debye): 4.429
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1281.9106
Zero-point vibrational energy (Hartree): 0.170916
Internal energy at 0 K (Hartree): -440.322686
Internal energy at 298.15 K (Hartree): -440.313572
Enthalpy at 298.15 K (Hartree): -440.312628
Free energy at 298.15 K (Hartree): -440.356751
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1898.862314288
Atomization energy at 298.15 K (kcal/mol): -1910.918017196
Atomization enthalpy at 298.15 K (kcal/mol): -1922.1799212191
Atomization free energy at 298.15 K (kcal/mol): -1763.733898719