Molecule SMILES: CCC(O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.08066, 0.99778, 0.92756
Dipole moment mu (Debye): 1.5837
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1418.4227
Zero-point vibrational energy (Hartree): 0.205429
Internal energy at 0 K (Hartree): -388.260948
Internal energy at 298.15 K (Hartree): -388.251248
Enthalpy at 298.15 K (Hartree): -388.250303
Free energy at 298.15 K (Hartree): -388.296106
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -2145.058567839
Atomization energy at 298.15 K (kcal/mol): -2159.413463723
Atomization enthalpy at 298.15 K (kcal/mol): -2172.453728252
Atomization free energy at 298.15 K (kcal/mol): -1991.12370754