Molecule SMILES: CCC1N2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.87747, 1.23391, 0.97137
Dipole moment mu (Debye): 1.9947
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1287.4064
Zero-point vibrational energy (Hartree): 0.169256
Internal energy at 0 K (Hartree): -403.134323
Internal energy at 298.15 K (Hartree): -403.124859
Enthalpy at 298.15 K (Hartree): -403.123915
Free energy at 298.15 K (Hartree): -403.168817
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1917.338689284
Atomization energy at 298.15 K (kcal/mol): -1929.1753915511
Atomization enthalpy at 298.15 K (kcal/mol): -1940.437295574
Atomization free energy at 298.15 K (kcal/mol): -1782.735498748