Molecule SMILES: CC1OC11CN2CC12C
Rotational constants A, B, C (GHz): 2.95039, 1.34212, 1.13989
Dipole moment mu (Debye): 2.434
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1168.8599
Zero-point vibrational energy (Hartree): 0.169183
Internal energy at 0 K (Hartree): -403.092475
Internal energy at 298.15 K (Hartree): -403.08354
Enthalpy at 298.15 K (Hartree): -403.082596
Free energy at 298.15 K (Hartree): -403.125772
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1891.078692652
Atomization energy at 298.15 K (kcal/mol): -1903.24734718
Atomization enthalpy at 298.15 K (kcal/mol): -1914.509251203
Atomization free energy at 298.15 K (kcal/mol): -1755.724373843