Molecule SMILES: CC12CCC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.30409, 1.86815, 1.47395
Dipole moment mu (Debye): 1.593
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1003.6916
Zero-point vibrational energy (Hartree): 0.171863
Internal energy at 0 K (Hartree): -403.105578
Internal energy at 298.15 K (Hartree): -403.097633
Enthalpy at 298.15 K (Hartree): -403.096689
Free energy at 298.15 K (Hartree): -403.137507
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1899.300943079
Atomization energy at 298.15 K (kcal/mol): -1912.090831517
Atomization enthalpy at 298.15 K (kcal/mol): -1923.35273554
Atomization free energy at 298.15 K (kcal/mol): -1763.0881919581