Molecule SMILES: CN1CC2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.07514, 1.45708, 1.3605
Dipole moment mu (Debye): 1.7785
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1060.6243
Zero-point vibrational energy (Hartree): 0.170837
Internal energy at 0 K (Hartree): -403.082434
Internal energy at 298.15 K (Hartree): -403.074373
Enthalpy at 298.15 K (Hartree): -403.073429
Free energy at 298.15 K (Hartree): -403.114666
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1884.777874783
Atomization energy at 298.15 K (kcal/mol): -1897.494972177
Atomization enthalpy at 298.15 K (kcal/mol): -1908.7568762
Atomization free energy at 298.15 K (kcal/mol): -1748.755258889