Molecule SMILES: CC(C)N1CCOC1=O
Rotational constants A, B, C (GHz): 2.69501, 1.33376, 1.11997
Dipole moment mu (Debye): 4.6373
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1186.28
Zero-point vibrational energy (Hartree): 0.171573
Internal energy at 0 K (Hartree): -440.344051
Internal energy at 298.15 K (Hartree): -440.334873
Enthalpy at 298.15 K (Hartree): -440.333929
Free energy at 298.15 K (Hartree): -440.378183
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1912.269044073
Atomization energy at 298.15 K (kcal/mol): -1924.2845864051
Atomization enthalpy at 298.15 K (kcal/mol): -1935.546490428
Atomization free energy at 298.15 K (kcal/mol): -1777.182671607