Molecule SMILES: COC1OC(=N)CC1C
Rotational constants A, B, C (GHz): 2.10767, 1.56015, 1.01101
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1230.971
Zero-point vibrational energy (Hartree): 0.170914
Internal energy at 0 K (Hartree): -440.313375
Internal energy at 298.15 K (Hartree): -440.304176
Enthalpy at 298.15 K (Hartree): -440.303232
Free energy at 298.15 K (Hartree): -440.347508
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1893.0195779891
Atomization energy at 298.15 K (kcal/mol): -1905.021942632
Atomization enthalpy at 298.15 K (kcal/mol): -1916.283846655
Atomization free energy at 298.15 K (kcal/mol): -1757.933833032