Molecule SMILES: CC1N(C)C11C2CC1O2
Rotational constants A, B, C (GHz): 2.82961, 1.47024, 1.19457
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1117.1232
Zero-point vibrational energy (Hartree): 0.169304
Internal energy at 0 K (Hartree): -403.036423
Internal energy at 298.15 K (Hartree): -403.027721
Enthalpy at 298.15 K (Hartree): -403.026776
Free energy at 298.15 K (Hartree): -403.069501
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1855.9055581841
Atomization energy at 298.15 K (kcal/mol): -1868.220422309
Atomization enthalpy at 298.15 K (kcal/mol): -1879.481698823
Atomization free energy at 298.15 K (kcal/mol): -1720.413814904