Molecule SMILES: OC1C2CC1(C2)C1CN1
Rotational constants A, B, C (GHz): 2.75459, 1.44694, 1.17517
Dipole moment mu (Debye): 2.5452
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1115.7677
Zero-point vibrational energy (Hartree): 0.172082
Internal energy at 0 K (Hartree): -403.065162
Internal energy at 298.15 K (Hartree): -403.05696
Enthalpy at 298.15 K (Hartree): -403.056015
Free energy at 298.15 K (Hartree): -403.098498
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -1873.9395393351
Atomization energy at 298.15 K (kcal/mol): -1886.56815796
Atomization enthalpy at 298.15 K (kcal/mol): -1897.829434474
Atomization free energy at 298.15 K (kcal/mol): -1738.609693377