Molecule SMILES: CCC1C2OC2C1CC
Rotational constants A, B, C (GHz): 2.60484, 1.13954, 0.91296
Dipole moment mu (Debye): 1.6651
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1410.4738
Zero-point vibrational energy (Hartree): 0.204735
Internal energy at 0 K (Hartree): -388.261332
Internal energy at 298.15 K (Hartree): -388.251594
Enthalpy at 298.15 K (Hartree): -388.25065
Free energy at 298.15 K (Hartree): -388.296147
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -2145.299531295
Atomization energy at 298.15 K (kcal/mol): -2159.6305818371
Atomization enthalpy at 298.15 K (kcal/mol): -2172.671473875
Atomization free energy at 298.15 K (kcal/mol): -1991.1494354091