Molecule SMILES: CCC1OC2CC12O
Rotational constants A, B, C (GHz): 3.72685, 1.5119, 1.30169
Dipole moment mu (Debye): 2.1697
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1006.5865
Zero-point vibrational energy (Hartree): 0.152267
Internal energy at 0 K (Hartree): -384.894129
Internal energy at 298.15 K (Hartree): -384.885956
Enthalpy at 298.15 K (Hartree): -384.885011
Free energy at 298.15 K (Hartree): -384.926518
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1682.7337819811
Atomization energy at 298.15 K (kcal/mol): -1693.60286537
Atomization enthalpy at 298.15 K (kcal/mol): -1703.678777383
Atomization free energy at 298.15 K (kcal/mol): -1562.674367538