Molecule SMILES: C1CC2(C1)OCC1NC21
Rotational constants A, B, C (GHz): 3.32402, 1.42334, 1.26731
Dipole moment mu (Debye): 2.6312
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1073.941
Zero-point vibrational energy (Hartree): 0.172978
Internal energy at 0 K (Hartree): -403.116968
Internal energy at 298.15 K (Hartree): -403.109427
Enthalpy at 298.15 K (Hartree): -403.108483
Free energy at 298.15 K (Hartree): -403.148944
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1906.4482705891
Atomization energy at 298.15 K (kcal/mol): -1919.491672663
Atomization enthalpy at 298.15 K (kcal/mol): -1930.753576686
Atomization free energy at 298.15 K (kcal/mol): -1770.265012391