Molecule SMILES: CN1CC=CC1C(C)=O
Rotational constants A, B, C (GHz): 2.44894, 1.3613, 1.11321
Dipole moment mu (Debye): 2.9689
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1191.4458
Zero-point vibrational energy (Hartree): 0.169301
Internal energy at 0 K (Hartree): -403.164026
Internal energy at 298.15 K (Hartree): -403.154555
Enthalpy at 298.15 K (Hartree): -403.153611
Free energy at 298.15 K (Hartree): -403.198933
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1935.977589111
Atomization energy at 298.15 K (kcal/mol): -1947.8098988151
Atomization enthalpy at 298.15 K (kcal/mol): -1959.071802838
Atomization free energy at 298.15 K (kcal/mol): -1801.633559792