Molecule SMILES: CC(C)C12NC1CC2O
Rotational constants A, B, C (GHz): 2.5315, 1.39007, 1.07847
Dipole moment mu (Debye): 2.6659
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1220.5233
Zero-point vibrational energy (Hartree): 0.193775
Internal energy at 0 K (Hartree): -404.313207
Internal energy at 298.15 K (Hartree): -404.303774
Enthalpy at 298.15 K (Hartree): -404.30283
Free energy at 298.15 K (Hartree): -404.34722
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -2029.247389326
Atomization energy at 298.15 K (kcal/mol): -2042.88064986
Atomization enthalpy at 298.15 K (kcal/mol): -2055.328545893
Atomization free energy at 298.15 K (kcal/mol): -1880.971405189