Molecule SMILES: C1CC1N1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.95221, 1.21805, 1.16777
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1118.1632
Zero-point vibrational energy (Hartree): 0.146802
Internal energy at 0 K (Hartree): -401.817445
Internal energy at 298.15 K (Hartree): -401.809974
Enthalpy at 298.15 K (Hartree): -401.80903
Free energy at 298.15 K (Hartree): -401.85008
Heat capacity at 298.15 K (cal/mol K): 29.624
Atomization energy at 0 K (kcal/mol): -1718.8375122961
Atomization energy at 298.15 K (kcal/mol): -1730.1477345121
Atomization enthalpy at 298.15 K (kcal/mol): -1740.223646525
Atomization free energy at 298.15 K (kcal/mol): -1596.438744301