Molecule SMILES: CC12CN(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 2.81318, 1.53839, 1.18932
Dipole moment mu (Debye): 2.6762
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1090.4244
Zero-point vibrational energy (Hartree): 0.171598
Internal energy at 0 K (Hartree): -403.148909
Internal energy at 298.15 K (Hartree): -403.140919
Enthalpy at 298.15 K (Hartree): -403.139975
Free energy at 298.15 K (Hartree): -403.181256
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1926.491535558
Atomization energy at 298.15 K (kcal/mol): -1939.2531860911
Atomization enthalpy at 298.15 K (kcal/mol): -1950.515090114
Atomization free energy at 298.15 K (kcal/mol): -1790.5410831991