Molecule SMILES: CCC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 4.03116, 1.02466, 0.89014
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1364.1081
Zero-point vibrational energy (Hartree): 0.170454
Internal energy at 0 K (Hartree): -403.144203
Internal energy at 298.15 K (Hartree): -403.135118
Enthalpy at 298.15 K (Hartree): -403.134174
Free energy at 298.15 K (Hartree): -403.179036
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1923.538478204
Atomization energy at 298.15 K (kcal/mol): -1935.613006382
Atomization enthalpy at 298.15 K (kcal/mol): -1946.874910405
Atomization free energy at 298.15 K (kcal/mol): -1789.148013219