Molecule SMILES: CC1CCOC(=N)CO1
Rotational constants A, B, C (GHz): 3.01295, 1.26043, 0.96912
Dipole moment mu (Debye): 3.8309
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1249.6965
Zero-point vibrational energy (Hartree): 0.171936
Internal energy at 0 K (Hartree): -440.296691
Internal energy at 298.15 K (Hartree): -440.288105
Enthalpy at 298.15 K (Hartree): -440.287161
Free energy at 298.15 K (Hartree): -440.329884
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1882.5502178331
Atomization energy at 298.15 K (kcal/mol): -1894.937245493
Atomization enthalpy at 298.15 K (kcal/mol): -1906.1991495161
Atomization free energy at 298.15 K (kcal/mol): -1746.874614416