Molecule SMILES: C1C2CC3COCC3N12
Rotational constants A, B, C (GHz): 2.82877, 1.7907, 1.47653
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 963.5531
Zero-point vibrational energy (Hartree): 0.175207
Internal energy at 0 K (Hartree): -403.134066
Internal energy at 298.15 K (Hartree): -403.127119
Enthalpy at 298.15 K (Hartree): -403.126175
Free energy at 298.15 K (Hartree): -403.165495
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1917.1774194711
Atomization energy at 298.15 K (kcal/mol): -1930.5935618911
Atomization enthalpy at 298.15 K (kcal/mol): -1941.855465914
Atomization free energy at 298.15 K (kcal/mol): -1780.6509138501