Molecule SMILES: CN1C2CC1C2CC=O
Rotational constants A, B, C (GHz): 3.06042, 1.02641, 0.88064
Dipole moment mu (Debye): 2.1395
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1361.2344
Zero-point vibrational energy (Hartree): 0.169322
Internal energy at 0 K (Hartree): -403.063029
Internal energy at 298.15 K (Hartree): -403.054071
Enthalpy at 298.15 K (Hartree): -403.053127
Free energy at 298.15 K (Hartree): -403.098045
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1872.601062638
Atomization energy at 298.15 K (kcal/mol): -1884.7552844591
Atomization enthalpy at 298.15 K (kcal/mol): -1896.017188482
Atomization free energy at 298.15 K (kcal/mol): -1738.3254318001