Molecule SMILES: CC1(C)COCC2NC12
Rotational constants A, B, C (GHz): 2.34792, 1.66072, 1.30859
Dipole moment mu (Debye): 1.9591
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1094.4005
Zero-point vibrational energy (Hartree): 0.195472
Internal energy at 0 K (Hartree): -404.334715
Internal energy at 298.15 K (Hartree): -404.326042
Enthalpy at 298.15 K (Hartree): -404.325098
Free energy at 298.15 K (Hartree): -404.367308
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -2042.7438528981
Atomization energy at 298.15 K (kcal/mol): -2056.854020272
Atomization enthalpy at 298.15 K (kcal/mol): -2069.301916305
Atomization free energy at 298.15 K (kcal/mol): -1893.576805981