Molecule SMILES: CC1=C(COCCC1)C
Rotational constants A, B, C (GHz): 2.20196, 1.50807, 0.98041
Dipole moment mu (Debye): 1.3189
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1292.5617
Zero-point vibrational energy (Hartree): 0.206209
Internal energy at 0 K (Hartree): -388.30172
Internal energy at 298.15 K (Hartree): -388.292248
Enthalpy at 298.15 K (Hartree): -388.291304
Free energy at 298.15 K (Hartree): -388.335603
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -2170.643364787
Atomization energy at 298.15 K (kcal/mol): -2185.141332723
Atomization enthalpy at 298.15 K (kcal/mol): -2198.182224761
Atomization free energy at 298.15 K (kcal/mol): -2015.908430513