Molecule SMILES: CCC1(CC1O)C1CN1
Rotational constants A, B, C (GHz): 2.24124, 1.32764, 1.00028
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1284.9451
Zero-point vibrational energy (Hartree): 0.193393
Internal energy at 0 K (Hartree): -404.300797
Internal energy at 298.15 K (Hartree): -404.290948
Enthalpy at 298.15 K (Hartree): -404.290004
Free energy at 298.15 K (Hartree): -404.335678
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2021.4600026361
Atomization energy at 298.15 K (kcal/mol): -2034.8322194261
Atomization enthalpy at 298.15 K (kcal/mol): -2047.280115459
Atomization free energy at 298.15 K (kcal/mol): -1873.728696311