Molecule SMILES: CC1(C)OCC2NC12
Rotational constants A, B, C (GHz): 3.17699, 2.05206, 1.79344
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 851.2706
Zero-point vibrational energy (Hartree): 0.165733
Internal energy at 0 K (Hartree): -365.049694
Internal energy at 298.15 K (Hartree): -365.041986
Enthalpy at 298.15 K (Hartree): -365.041042
Free energy at 298.15 K (Hartree): -365.081055
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1768.081281071
Atomization energy at 298.15 K (kcal/mol): -1780.130708889
Atomization enthalpy at 298.15 K (kcal/mol): -1790.800244416
Atomization free energy at 298.15 K (kcal/mol): -1640.639223243