Molecule SMILES: CCC12CC1CN2C=O
Rotational constants A, B, C (GHz): 2.2601, 1.42974, 1.0191
Dipole moment mu (Debye): 4.2221
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1232.7343
Zero-point vibrational energy (Hartree): 0.170527
Internal energy at 0 K (Hartree): -403.142176
Internal energy at 298.15 K (Hartree): -403.133189
Enthalpy at 298.15 K (Hartree): -403.132245
Free energy at 298.15 K (Hartree): -403.176235
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1922.2665174611
Atomization energy at 298.15 K (kcal/mol): -1934.4025415211
Atomization enthalpy at 298.15 K (kcal/mol): -1945.664445544
Atomization free energy at 298.15 K (kcal/mol): -1787.3903605101