Molecule SMILES: COC1CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.83221, 1.16301, 0.8699
Dipole moment mu (Debye): 2.4688
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1341.4525
Zero-point vibrational energy (Hartree): 0.17173
Internal energy at 0 K (Hartree): -440.295625
Internal energy at 298.15 K (Hartree): -440.286668
Enthalpy at 298.15 K (Hartree): -440.285724
Free energy at 298.15 K (Hartree): -440.329802
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1881.881293239
Atomization energy at 298.15 K (kcal/mol): -1894.03551506
Atomization enthalpy at 298.15 K (kcal/mol): -1905.297419083
Atomization free energy at 298.15 K (kcal/mol): -1746.823158678