Molecule SMILES: CC1C2CN(C)C12C=O
Rotational constants A, B, C (GHz): 2.15891, 1.49764, 1.26413
Dipole moment mu (Debye): 3.6418
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1133.5246
Zero-point vibrational energy (Hartree): 0.169214
Internal energy at 0 K (Hartree): -403.112438
Internal energy at 298.15 K (Hartree): -403.103152
Enthalpy at 298.15 K (Hartree): -403.102208
Free energy at 298.15 K (Hartree): -403.14622
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1903.605654819
Atomization energy at 298.15 K (kcal/mol): -1915.5540536881
Atomization enthalpy at 298.15 K (kcal/mol): -1926.815957711
Atomization free energy at 298.15 K (kcal/mol): -1768.5556778751