Molecule SMILES: CN1C2CC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.25264, 1.90786, 1.73097
Dipole moment mu (Debye): 1.5529
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 955.4423
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.081467
Internal energy at 298.15 K (Hartree): -403.073442
Enthalpy at 298.15 K (Hartree): -403.072498
Free energy at 298.15 K (Hartree): -403.113532
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1884.17107358
Atomization energy at 298.15 K (kcal/mol): -1896.9107612981
Atomization enthalpy at 298.15 K (kcal/mol): -1908.172665321
Atomization free energy at 298.15 K (kcal/mol): -1748.0436636831