Molecule SMILES: CC1CC11N=COC1C
Rotational constants A, B, C (GHz): 2.6153, 1.42959, 1.18024
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1146.0692
Zero-point vibrational energy (Hartree): 0.170767
Internal energy at 0 K (Hartree): -403.161354
Internal energy at 298.15 K (Hartree): -403.15253
Enthalpy at 298.15 K (Hartree): -403.151586
Free energy at 298.15 K (Hartree): -403.195102
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1934.3008850631
Atomization energy at 298.15 K (kcal/mol): -1946.5391930901
Atomization enthalpy at 298.15 K (kcal/mol): -1957.801097113
Atomization free energy at 298.15 K (kcal/mol): -1799.2295728131