Molecule SMILES: COC(C)C1CC2NC12
Rotational constants A, B, C (GHz): 3.14772, 1.06448, 0.92504
Dipole moment mu (Debye): 1.4012
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1366.3448
Zero-point vibrational energy (Hartree): 0.193423
Internal energy at 0 K (Hartree): -404.291923
Internal energy at 298.15 K (Hartree): -404.282364
Enthalpy at 298.15 K (Hartree): -404.281419
Free energy at 298.15 K (Hartree): -404.326737
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -2015.8914877701
Atomization energy at 298.15 K (kcal/mol): -2029.44568217
Atomization enthalpy at 298.15 K (kcal/mol): -2041.892950694
Atomization free energy at 298.15 K (kcal/mol): -1868.1181383421