Molecule SMILES: CC1OC2C1CC21CN1
Rotational constants A, B, C (GHz): 4.19261, 1.15023, 1.04251
Dipole moment mu (Debye): 1.2113
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1215.2631
Zero-point vibrational energy (Hartree): 0.171271
Internal energy at 0 K (Hartree): -403.089846
Internal energy at 298.15 K (Hartree): -403.081679
Enthalpy at 298.15 K (Hartree): -403.080734
Free energy at 298.15 K (Hartree): -403.122698
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1889.4289714911
Atomization energy at 298.15 K (kcal/mol): -1902.079552931
Atomization enthalpy at 298.15 K (kcal/mol): -1913.340829445
Atomization free energy at 298.15 K (kcal/mol): -1753.795411177