Molecule SMILES: CC1CCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.75501, 1.44913, 1.07697
Dipole moment mu (Debye): 3.9705
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1172.6128
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -403.160248
Internal energy at 298.15 K (Hartree): -403.151631
Enthalpy at 298.15 K (Hartree): -403.150687
Free energy at 298.15 K (Hartree): -403.193602
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1933.6068601091
Atomization energy at 298.15 K (kcal/mol): -1945.9750624991
Atomization enthalpy at 298.15 K (kcal/mol): -1957.236966522
Atomization free energy at 298.15 K (kcal/mol): -1798.2883093131