Molecule SMILES: CCC12OCC1(C)C2C
Rotational constants A, B, C (GHz): 2.10152, 1.454, 1.13027
Dipole moment mu (Debye): 1.7414
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1254.0084
Zero-point vibrational energy (Hartree): 0.203754
Internal energy at 0 K (Hartree): -388.264612
Internal energy at 298.15 K (Hartree): -388.254446
Enthalpy at 298.15 K (Hartree): -388.253502
Free energy at 298.15 K (Hartree): -388.29936
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -2147.357760815
Atomization energy at 298.15 K (kcal/mol): -2161.420237505
Atomization enthalpy at 298.15 K (kcal/mol): -2174.461129543
Atomization free energy at 298.15 K (kcal/mol): -1993.165621826