Molecule SMILES: C1CC1CN2CC(=O)C2
Rotational constants A, B, C (GHz): 5.08773, 0.78876, 0.71629
Dipole moment mu (Debye): 2.7269
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1571.2293
Zero-point vibrational energy (Hartree): 0.16989
Internal energy at 0 K (Hartree): -403.120543
Internal energy at 298.15 K (Hartree): -403.111733
Enthalpy at 298.15 K (Hartree): -403.110789
Free energy at 298.15 K (Hartree): -403.154805
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1908.691615264
Atomization energy at 298.15 K (kcal/mol): -1920.9387084171
Atomization enthalpy at 298.15 K (kcal/mol): -1932.20061244
Atomization free energy at 298.15 K (kcal/mol): -1773.94284264