Molecule SMILES: CC(=O)C1CCC1(C)C
Rotational constants A, B, C (GHz): 2.25965, 1.32174, 1.13264
Dipole moment mu (Debye): 2.5916
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1252.774
Zero-point vibrational energy (Hartree): 0.203243
Internal energy at 0 K (Hartree): -388.315097
Internal energy at 298.15 K (Hartree): -388.30476
Enthalpy at 298.15 K (Hartree): -388.303816
Free energy at 298.15 K (Hartree): -388.350377
Heat capacity at 298.15 K (cal/mol K): 38.538
Atomization energy at 0 K (kcal/mol): -2179.03755268
Atomization energy at 298.15 K (kcal/mol): -2192.992725331
Atomization enthalpy at 298.15 K (kcal/mol): -2206.033617369
Atomization free energy at 298.15 K (kcal/mol): -2025.179248479