Molecule SMILES: C1CC1CC(=O)N2CC2
Rotational constants A, B, C (GHz): 3.76193, 0.87622, 0.80932
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1494.5408
Zero-point vibrational energy (Hartree): 0.170263
Internal energy at 0 K (Hartree): -403.133443
Internal energy at 298.15 K (Hartree): -403.12422
Enthalpy at 298.15 K (Hartree): -403.123276
Free energy at 298.15 K (Hartree): -403.169134
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1916.7864813641
Atomization energy at 298.15 K (kcal/mol): -1928.7744133001
Atomization enthalpy at 298.15 K (kcal/mol): -1940.036317323
Atomization free energy at 298.15 K (kcal/mol): -1782.9344191011