Molecule SMILES: CCC1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.49882, 1.06444, 0.90484
Dipole moment mu (Debye): 3.9425
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1351.4671
Zero-point vibrational energy (Hartree): 0.17016
Internal energy at 0 K (Hartree): -403.132668
Internal energy at 298.15 K (Hartree): -403.123472
Enthalpy at 298.15 K (Hartree): -403.122528
Free energy at 298.15 K (Hartree): -403.167127
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1916.3001618891
Atomization energy at 298.15 K (kcal/mol): -1928.3050365681
Atomization enthalpy at 298.15 K (kcal/mol): -1939.566940591
Atomization free energy at 298.15 K (kcal/mol): -1781.6750085381