Molecule SMILES: CC(=O)CN1C2CCC12
Rotational constants A, B, C (GHz): 3.5741, 0.99894, 0.92059
Dipole moment mu (Debye): 2.8989
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1346.2584
Zero-point vibrational energy (Hartree): 0.16951
Internal energy at 0 K (Hartree): -403.116693
Internal energy at 298.15 K (Hartree): -403.107657
Enthalpy at 298.15 K (Hartree): -403.106712
Free energy at 298.15 K (Hartree): -403.151923
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1906.275705614
Atomization energy at 298.15 K (kcal/mol): -1918.380981733
Atomization enthalpy at 298.15 K (kcal/mol): -1929.642258247
Atomization free energy at 298.15 K (kcal/mol): -1772.134361702