Molecule SMILES: OC12CC1CC2OC=N
Rotational constants A, B, C (GHz): 3.33306, 1.01472, 0.90805
Dipole moment mu (Debye): 2.1131
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1323.0641
Zero-point vibrational energy (Hartree): 0.146574
Internal energy at 0 K (Hartree): -439.045621
Internal energy at 298.15 K (Hartree): -439.036833
Enthalpy at 298.15 K (Hartree): -439.035889
Free energy at 298.15 K (Hartree): -439.080029
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1725.3441531171
Atomization energy at 298.15 K (kcal/mol): -1735.827318471
Atomization enthalpy at 298.15 K (kcal/mol): -1745.903230484
Atomization free energy at 298.15 K (kcal/mol): -1603.8019349071