Molecule SMILES: CC1(C)C2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.54487, 1.52707, 1.26837
Dipole moment mu (Debye): 3.8154
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1098.3574
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -403.172817
Internal energy at 298.15 K (Hartree): -403.163998
Enthalpy at 298.15 K (Hartree): -403.163053
Free energy at 298.15 K (Hartree): -403.206125
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1941.4940207301
Atomization energy at 298.15 K (kcal/mol): -1953.7354663021
Atomization enthalpy at 298.15 K (kcal/mol): -1964.996742816
Atomization free energy at 298.15 K (kcal/mol): -1806.1466045201