Molecule SMILES: CN1CC2(O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.42384, 1.39652, 1.16102
Dipole moment mu (Debye): 1.7464
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1206.5733
Zero-point vibrational energy (Hartree): 0.191716
Internal energy at 0 K (Hartree): -404.297658
Internal energy at 298.15 K (Hartree): -404.2878
Enthalpy at 298.15 K (Hartree): -404.286856
Free energy at 298.15 K (Hartree): -404.331318
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -2019.490251885
Atomization energy at 298.15 K (kcal/mol): -2032.856821094
Atomization enthalpy at 298.15 K (kcal/mol): -2045.304717127
Atomization free energy at 298.15 K (kcal/mol): -1870.992757071