Molecule SMILES: CC(C)CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.73867, 0.92629, 0.88357
Dipole moment mu (Debye): 2.8004
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1502.292
Zero-point vibrational energy (Hartree): 0.216778
Internal energy at 0 K (Hartree): -405.528908
Internal energy at 298.15 K (Hartree): -405.518546
Enthalpy at 298.15 K (Hartree): -405.517602
Free energy at 298.15 K (Hartree): -405.564088
Heat capacity at 298.15 K (cal/mol K): 39.335
Atomization energy at 0 K (kcal/mol): -2164.2590882211
Atomization energy at 298.15 K (kcal/mol): -2179.0864983821
Atomization enthalpy at 298.15 K (kcal/mol): -2192.720386425
Atomization free energy at 298.15 K (kcal/mol): -2003.3444453151