Molecule SMILES: CC1(C)C2C3C(C2O)N13
Rotational constants A, B, C (GHz): 3.18744, 1.41699, 1.29516
Dipole moment mu (Debye): 1.21
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1070.861
Zero-point vibrational energy (Hartree): 0.170111
Internal energy at 0 K (Hartree): -403.080201
Internal energy at 298.15 K (Hartree): -403.071823
Enthalpy at 298.15 K (Hartree): -403.070878
Free energy at 298.15 K (Hartree): -403.112354
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1883.3766471861
Atomization energy at 298.15 K (kcal/mol): -1895.8948242271
Atomization enthalpy at 298.15 K (kcal/mol): -1907.156100741
Atomization free energy at 298.15 K (kcal/mol): -1747.3044580811