Molecule SMILES: CCC1(O)CC2(C)NC12
Rotational constants A, B, C (GHz): 3.23829, 1.10579, 1.03875
Dipole moment mu (Debye): 0.8619
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1301.6759
Zero-point vibrational energy (Hartree): 0.192447
Internal energy at 0 K (Hartree): -404.313838
Internal energy at 298.15 K (Hartree): -404.304093
Enthalpy at 298.15 K (Hartree): -404.303149
Free energy at 298.15 K (Hartree): -404.347766
Heat capacity at 298.15 K (cal/mol K): 37.611
Atomization energy at 0 K (kcal/mol): -2029.643347505
Atomization energy at 298.15 K (kcal/mol): -2043.0808252311
Atomization enthalpy at 298.15 K (kcal/mol): -2055.528721264
Atomization free energy at 298.15 K (kcal/mol): -1881.314025103