Molecule SMILES: CCC1OC1CC1CO1
Rotational constants A, B, C (GHz): 5.18854, 0.67233, 0.64586
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 1799.5354
Zero-point vibrational energy (Hartree): 0.180671
Internal energy at 0 K (Hartree): -424.186693
Internal energy at 298.15 K (Hartree): -424.176916
Enthalpy at 298.15 K (Hartree): -424.175971
Free energy at 298.15 K (Hartree): -424.222766
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1962.1296541951
Atomization energy at 298.15 K (kcal/mol): -1974.658498889
Atomization enthalpy at 298.15 K (kcal/mol): -1986.512771408
Atomization free energy at 298.15 K (kcal/mol): -1821.883902731