Molecule SMILES: CC1OC11CC2(CN2)C1
Rotational constants A, B, C (GHz): 4.08231, 0.98466, 0.92077
Dipole moment mu (Debye): 1.5717
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1346.8078
Zero-point vibrational energy (Hartree): 0.169681
Internal energy at 0 K (Hartree): -403.093953
Internal energy at 298.15 K (Hartree): -403.085207
Enthalpy at 298.15 K (Hartree): -403.084263
Free energy at 298.15 K (Hartree): -403.127825
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1892.0061509541
Atomization energy at 298.15 K (kcal/mol): -1904.2934046831
Atomization enthalpy at 298.15 K (kcal/mol): -1915.555308706
Atomization free energy at 298.15 K (kcal/mol): -1757.01264982