Molecule SMILES: CC1(CC2CO2)CCC1
Rotational constants A, B, C (GHz): 3.7647, 0.91471, 0.8773
Dipole moment mu (Debye): 1.6509
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1448.1568
Zero-point vibrational energy (Hartree): 0.205086
Internal energy at 0 K (Hartree): -388.262061
Internal energy at 298.15 K (Hartree): -388.252633
Enthalpy at 298.15 K (Hartree): -388.251689
Free energy at 298.15 K (Hartree): -388.296596
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -2145.7569853561
Atomization energy at 298.15 K (kcal/mol): -2160.2825636881
Atomization enthalpy at 298.15 K (kcal/mol): -2173.323455726
Atomization free energy at 298.15 K (kcal/mol): -1991.4311869501