Molecule SMILES: CCOC1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.84184, 1.14682, 0.99492
Dipole moment mu (Debye): 1.9649
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1325.2244
Zero-point vibrational energy (Hartree): 0.192702
Internal energy at 0 K (Hartree): -404.297459
Internal energy at 298.15 K (Hartree): -404.287945
Enthalpy at 298.15 K (Hartree): -404.287001
Free energy at 298.15 K (Hartree): -404.331932
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -2019.3653775941
Atomization energy at 298.15 K (kcal/mol): -2032.947809899
Atomization enthalpy at 298.15 K (kcal/mol): -2045.395705932
Atomization free energy at 298.15 K (kcal/mol): -1871.378047597