Molecule SMILES: CC12CCC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.65079, 1.56953, 1.24743
Dipole moment mu (Debye): 3.7819
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1078.6002
Zero-point vibrational energy (Hartree): 0.17284
Internal energy at 0 K (Hartree): -403.193807
Internal energy at 298.15 K (Hartree): -403.185602
Enthalpy at 298.15 K (Hartree): -403.184658
Free energy at 298.15 K (Hartree): -403.226411
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1954.6654346401
Atomization energy at 298.15 K (kcal/mol): -1967.2921707381
Atomization enthalpy at 298.15 K (kcal/mol): -1978.554074761
Atomization free energy at 298.15 K (kcal/mol): -1818.8762520941