Molecule SMILES: CCC1OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.6496, 1.43361, 1.13282
Dipole moment mu (Debye): 2.2256
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1169.0506
Zero-point vibrational energy (Hartree): 0.182692
Internal energy at 0 K (Hartree): -424.210227
Internal energy at 298.15 K (Hartree): -424.201643
Enthalpy at 298.15 K (Hartree): -424.200699
Free energy at 298.15 K (Hartree): -424.243165
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1976.897451001
Atomization energy at 298.15 K (kcal/mol): -1990.174913932
Atomization enthalpy at 298.15 K (kcal/mol): -2002.02981396
Atomization free energy at 298.15 K (kcal/mol): -1834.684458822