Molecule SMILES: CC1(O)CC11CN2CC12
Rotational constants A, B, C (GHz): 2.98893, 1.32239, 1.21435
Dipole moment mu (Debye): 2.5648
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1127.0193
Zero-point vibrational energy (Hartree): 0.169725
Internal energy at 0 K (Hartree): -403.08108
Internal energy at 298.15 K (Hartree): -403.072385
Enthalpy at 298.15 K (Hartree): -403.071441
Free energy at 298.15 K (Hartree): -403.113956
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1883.9282275971
Atomization energy at 298.15 K (kcal/mol): -1896.247484285
Atomization enthalpy at 298.15 K (kcal/mol): -1907.509388308
Atomization free energy at 298.15 K (kcal/mol): -1748.309727499