Molecule SMILES: COCC1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.99964, 1.08511, 0.969
Dipole moment mu (Debye): 1.4238
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1342.8163
Zero-point vibrational energy (Hartree): 0.193278
Internal energy at 0 K (Hartree): -404.292154
Internal energy at 298.15 K (Hartree): -404.28265
Enthalpy at 298.15 K (Hartree): -404.281706
Free energy at 298.15 K (Hartree): -404.326529
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -2016.036442349
Atomization energy at 298.15 K (kcal/mol): -2029.6251497441
Atomization enthalpy at 298.15 K (kcal/mol): -2042.073045777
Atomization free energy at 298.15 K (kcal/mol): -1867.98761647