Molecule SMILES: CC(C)C1CN1CCO
Rotational constants A, B, C (GHz): 2.80767, 0.91491, 0.77196
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1586.3354
Zero-point vibrational energy (Hartree): 0.215998
Internal energy at 0 K (Hartree): -405.518946
Internal energy at 298.15 K (Hartree): -405.508355
Enthalpy at 298.15 K (Hartree): -405.507411
Free energy at 298.15 K (Hartree): -405.554808
Heat capacity at 298.15 K (cal/mol K): 39.292
Atomization energy at 0 K (kcal/mol): -2158.0078435631
Atomization energy at 298.15 K (kcal/mol): -2172.6915541631
Atomization enthalpy at 298.15 K (kcal/mol): -2186.325442206
Atomization free energy at 298.15 K (kcal/mol): -1997.521161795