Molecule SMILES: CC1CC2N(C)CC12O
Rotational constants A, B, C (GHz): 2.27483, 1.44334, 1.24874
Dipole moment mu (Debye): 0.9412
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1173.2469
Zero-point vibrational energy (Hartree): 0.192948
Internal energy at 0 K (Hartree): -404.307177
Internal energy at 298.15 K (Hartree): -404.297751
Enthalpy at 298.15 K (Hartree): -404.296807
Free energy at 298.15 K (Hartree): -404.340882
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -2025.4635100561
Atomization energy at 298.15 K (kcal/mol): -2039.1011631531
Atomization enthalpy at 298.15 K (kcal/mol): -2051.549059186
Atomization free energy at 298.15 K (kcal/mol): -1876.9942531471