Molecule SMILES: CC(C=O)C1C2CCN12
Rotational constants A, B, C (GHz): 2.52775, 1.32675, 1.0603
Dipole moment mu (Debye): 3.1197
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1208.2297
Zero-point vibrational energy (Hartree): 0.170222
Internal energy at 0 K (Hartree): -403.107158
Internal energy at 298.15 K (Hartree): -403.098178
Enthalpy at 298.15 K (Hartree): -403.097234
Free energy at 298.15 K (Hartree): -403.141542
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1900.2924072991
Atomization energy at 298.15 K (kcal/mol): -1912.4328239221
Atomization enthalpy at 298.15 K (kcal/mol): -1923.694727945
Atomization free energy at 298.15 K (kcal/mol): -1765.620190773