Molecule SMILES: CC1(CCOC1)OC=N
Rotational constants A, B, C (GHz): 3.14431, 1.03859, 1.00135
Dipole moment mu (Debye): 2.2799
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1293.0476
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -440.286395
Internal energy at 298.15 K (Hartree): -440.277256
Enthalpy at 298.15 K (Hartree): -440.276312
Free energy at 298.15 K (Hartree): -440.321397
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1876.0893851691
Atomization energy at 298.15 K (kcal/mol): -1888.1294003521
Atomization enthalpy at 298.15 K (kcal/mol): -1899.3913043751
Atomization free energy at 298.15 K (kcal/mol): -1741.548945533