Molecule SMILES: CC1C(O)C2N(C)C12C
Rotational constants A, B, C (GHz): 2.06139, 1.54566, 1.35519
Dipole moment mu (Debye): 2.1573
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1137.8821
Zero-point vibrational energy (Hartree): 0.192223
Internal energy at 0 K (Hartree): -404.301398
Internal energy at 298.15 K (Hartree): -404.29136
Enthalpy at 298.15 K (Hartree): -404.290416
Free energy at 298.15 K (Hartree): -404.335436
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -2021.8371355451
Atomization energy at 298.15 K (kcal/mol): -2035.090753134
Atomization enthalpy at 298.15 K (kcal/mol): -2047.538649167
Atomization free energy at 298.15 K (kcal/mol): -1873.576839133