Molecule SMILES: COCC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.33517, 1.04275, 0.99539
Dipole moment mu (Debye): 0.9853
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1441.0384
Zero-point vibrational energy (Hartree): 0.227167
Internal energy at 0 K (Hartree): -389.479304
Internal energy at 298.15 K (Hartree): -389.468592
Enthalpy at 298.15 K (Hartree): -389.467648
Free energy at 298.15 K (Hartree): -389.514728
Heat capacity at 298.15 K (cal/mol K): 39.831
Atomization energy at 0 K (kcal/mol): -2281.7363031291
Atomization energy at 298.15 K (kcal/mol): -2297.233265393
Atomization enthalpy at 298.15 K (kcal/mol): -2311.460149441
Atomization free energy at 298.15 K (kcal/mol): -2114.5973984521