Molecule SMILES: OC12CCC1(O)CCC2
Rotational constants A, B, C (GHz): 1.97712, 1.83434, 1.55042
Dipole moment mu (Debye): 2.0412
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1026.7736
Zero-point vibrational energy (Hartree): 0.182087
Internal energy at 0 K (Hartree): -424.228955
Internal energy at 298.15 K (Hartree): -424.22001
Enthalpy at 298.15 K (Hartree): -424.219066
Free energy at 298.15 K (Hartree): -424.262347
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -1988.649439553
Atomization energy at 298.15 K (kcal/mol): -2001.700371735
Atomization enthalpy at 298.15 K (kcal/mol): -2013.555271763
Atomization free energy at 298.15 K (kcal/mol): -1846.72133646