Molecule SMILES: CC12C3CCOC1CN23
Rotational constants A, B, C (GHz): 2.62, 1.65585, 1.56451
Dipole moment mu (Debye): 0.886
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 995.0154
Zero-point vibrational energy (Hartree): 0.173291
Internal energy at 0 K (Hartree): -403.109439
Internal energy at 298.15 K (Hartree): -403.101802
Enthalpy at 298.15 K (Hartree): -403.100858
Free energy at 298.15 K (Hartree): -403.141148
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1901.7237553281
Atomization energy at 298.15 K (kcal/mol): -1914.7069165381
Atomization enthalpy at 298.15 K (kcal/mol): -1925.968820561
Atomization free energy at 298.15 K (kcal/mol): -1765.372952227