Molecule SMILES: CCC1N(C)C2CC12O
Rotational constants A, B, C (GHz): 1.91625, 1.68439, 1.07611
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1224.4076
Zero-point vibrational energy (Hartree): 0.19233
Internal energy at 0 K (Hartree): -404.297078
Internal energy at 298.15 K (Hartree): -404.287219
Enthalpy at 298.15 K (Hartree): -404.286275
Free energy at 298.15 K (Hartree): -404.33146
Heat capacity at 298.15 K (cal/mol K): 37.244
Atomization energy at 0 K (kcal/mol): -2019.126296665
Atomization energy at 298.15 K (kcal/mol): -2032.4922383651
Atomization enthalpy at 298.15 K (kcal/mol): -2044.940134398
Atomization free energy at 298.15 K (kcal/mol): -1871.081863349