Molecule SMILES: CC(C)CN1CC1CO
Rotational constants A, B, C (GHz): 2.75906, 0.90034, 0.80221
Dipole moment mu (Debye): 2.1465
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1583.6243
Zero-point vibrational energy (Hartree): 0.21526
Internal energy at 0 K (Hartree): -405.514565
Internal energy at 298.15 K (Hartree): -405.50363
Enthalpy at 298.15 K (Hartree): -405.502686
Free energy at 298.15 K (Hartree): -405.551043
Heat capacity at 298.15 K (cal/mol K): 39.843
Atomization energy at 0 K (kcal/mol): -2155.258726634
Atomization energy at 298.15 K (kcal/mol): -2169.7265741381
Atomization enthalpy at 298.15 K (kcal/mol): -2183.360462181
Atomization free energy at 298.15 K (kcal/mol): -1995.15859041