Molecule SMILES: CC1(C)OC11CC2NC12
Rotational constants A, B, C (GHz): 3.06096, 1.32233, 1.17345
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1149.0177
Zero-point vibrational energy (Hartree): 0.169198
Internal energy at 0 K (Hartree): -403.09065
Internal energy at 298.15 K (Hartree): -403.081815
Enthalpy at 298.15 K (Hartree): -403.080871
Free energy at 298.15 K (Hartree): -403.123745
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1889.933488727
Atomization energy at 298.15 K (kcal/mol): -1902.164894155
Atomization enthalpy at 298.15 K (kcal/mol): -1913.426798178
Atomization free energy at 298.15 K (kcal/mol): -1754.4524131