Molecule SMILES: CN1C2CC3OC2C13C
Rotational constants A, B, C (GHz): 2.62023, 1.92025, 1.46442
Dipole moment mu (Debye): 1.2142
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 976.7303
Zero-point vibrational energy (Hartree): 0.171699
Internal energy at 0 K (Hartree): -403.089085
Internal energy at 298.15 K (Hartree): -403.081464
Enthalpy at 298.15 K (Hartree): -403.08052
Free energy at 298.15 K (Hartree): -403.120523
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1888.951437142
Atomization energy at 298.15 K (kcal/mol): -1901.944638496
Atomization enthalpy at 298.15 K (kcal/mol): -1913.206542519
Atomization free energy at 298.15 K (kcal/mol): -1752.430579102