Molecule SMILES: CC12CN1CCC(=O)C2
Rotational constants A, B, C (GHz): 2.63684, 1.46846, 1.18597
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1120.8891
Zero-point vibrational energy (Hartree): 0.171198
Internal energy at 0 K (Hartree): -403.154284
Internal energy at 298.15 K (Hartree): -403.14576
Enthalpy at 298.15 K (Hartree): -403.144816
Free energy at 298.15 K (Hartree): -403.187959
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1929.8643964331
Atomization energy at 298.15 K (kcal/mol): -1942.2909571601
Atomization enthalpy at 298.15 K (kcal/mol): -1953.552861183
Atomization free energy at 298.15 K (kcal/mol): -1794.747276026