Molecule SMILES: CCC1C2CCCC12O
Rotational constants A, B, C (GHz): 2.16971, 1.37079, 1.0924
Dipole moment mu (Debye): 1.3071
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1265.9328
Zero-point vibrational energy (Hartree): 0.2064
Internal energy at 0 K (Hartree): -388.293764
Internal energy at 298.15 K (Hartree): -388.284308
Enthalpy at 298.15 K (Hartree): -388.283364
Free energy at 298.15 K (Hartree): -388.327986
Heat capacity at 298.15 K (cal/mol K): 36.318
Atomization energy at 0 K (kcal/mol): -2165.6509031831
Atomization energy at 298.15 K (kcal/mol): -2180.1589112631
Atomization enthalpy at 298.15 K (kcal/mol): -2193.199803301
Atomization free energy at 298.15 K (kcal/mol): -2011.1286944601