Molecule SMILES: CC12CN1CC1C(O)C21
Rotational constants A, B, C (GHz): 2.67712, 1.51118, 1.44846
Dipole moment mu (Debye): 2.2152
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1038.1765
Zero-point vibrational energy (Hartree): 0.171907
Internal energy at 0 K (Hartree): -403.105492
Internal energy at 298.15 K (Hartree): -403.097412
Enthalpy at 298.15 K (Hartree): -403.096468
Free energy at 298.15 K (Hartree): -403.137521
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1899.2469773051
Atomization energy at 298.15 K (kcal/mol): -1911.9521520281
Atomization enthalpy at 298.15 K (kcal/mol): -1923.214056051
Atomization free energy at 298.15 K (kcal/mol): -1763.096977084