Molecule SMILES: CC(=O)N1CC2CC2C1
Rotational constants A, B, C (GHz): 3.46669, 1.21671, 1.01619
Dipole moment mu (Debye): 3.8274
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1217.9822
Zero-point vibrational energy (Hartree): 0.172173
Internal energy at 0 K (Hartree): -403.183678
Internal energy at 298.15 K (Hartree): -403.175135
Enthalpy at 298.15 K (Hartree): -403.174191
Free energy at 298.15 K (Hartree): -403.21725
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1948.309395979
Atomization energy at 298.15 K (kcal/mol): -1960.724034035
Atomization enthalpy at 298.15 K (kcal/mol): -1971.985938058
Atomization free energy at 298.15 K (kcal/mol): -1813.127642145