Molecule SMILES: OCC1C2CCC12CO
Rotational constants A, B, C (GHz): 1.84024, 1.69182, 1.11986
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1181.6356
Zero-point vibrational energy (Hartree): 0.182698
Internal energy at 0 K (Hartree): -424.184891
Internal energy at 298.15 K (Hartree): -424.175589
Enthalpy at 298.15 K (Hartree): -424.174645
Free energy at 298.15 K (Hartree): -424.219151
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1960.9988829771
Atomization energy at 298.15 K (kcal/mol): -1973.8257944461
Atomization enthalpy at 298.15 K (kcal/mol): -1985.680694474
Atomization free energy at 298.15 K (kcal/mol): -1819.6154576961