Molecule SMILES: CC1COC(C1)OC=N
Rotational constants A, B, C (GHz): 3.87641, 0.89804, 0.8562
Dipole moment mu (Debye): 2.9212
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1443.5859
Zero-point vibrational energy (Hartree): 0.171114
Internal energy at 0 K (Hartree): -440.301233
Internal energy at 298.15 K (Hartree): -440.291993
Enthalpy at 298.15 K (Hartree): -440.291049
Free energy at 298.15 K (Hartree): -440.336201
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1885.4003637111
Atomization energy at 298.15 K (kcal/mol): -1897.377000485
Atomization enthalpy at 298.15 K (kcal/mol): -1908.638904508
Atomization free energy at 298.15 K (kcal/mol): -1750.838588769