Molecule SMILES: CC1NC11CC2(C)OC12
Rotational constants A, B, C (GHz): 3.92415, 1.04198, 1.03641
Dipole moment mu (Debye): 1.1086
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1281.439
Zero-point vibrational energy (Hartree): 0.169295
Internal energy at 0 K (Hartree): -403.092006
Internal energy at 298.15 K (Hartree): -403.083101
Enthalpy at 298.15 K (Hartree): -403.082157
Free energy at 298.15 K (Hartree): -403.125308
Heat capacity at 298.15 K (cal/mol K): 34.195
Atomization energy at 0 K (kcal/mol): -1890.7843909311
Atomization energy at 298.15 K (kcal/mol): -1902.9718707291
Atomization enthalpy at 298.15 K (kcal/mol): -1914.233774752
Atomization free energy at 298.15 K (kcal/mol): -1755.4332096671