Molecule SMILES: CCC1OC2CC12CO
Rotational constants A, B, C (GHz): 2.30255, 1.26574, 0.95273
Dipole moment mu (Debye): 1.407
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1319.7197
Zero-point vibrational energy (Hartree): 0.18119
Internal energy at 0 K (Hartree): -424.182501
Internal energy at 298.15 K (Hartree): -424.172972
Enthalpy at 298.15 K (Hartree): -424.172028
Free energy at 298.15 K (Hartree): -424.217183
Heat capacity at 298.15 K (cal/mol K): 35.407
Atomization energy at 0 K (kcal/mol): -1959.4991364671
Atomization energy at 298.15 K (kcal/mol): -1972.1836033931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.038503421
Atomization free energy at 298.15 K (kcal/mol): -1818.380519984