Molecule SMILES: CCC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.0012, 1.71202, 1.57599
Dipole moment mu (Debye): 1.9332
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 901.6548
Zero-point vibrational energy (Hartree): 0.154158
Internal energy at 0 K (Hartree): -347.739632
Internal energy at 298.15 K (Hartree): -347.732473
Enthalpy at 298.15 K (Hartree): -347.731529
Free energy at 298.15 K (Hartree): -347.771143
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1722.461376771
Atomization energy at 298.15 K (kcal/mol): -1733.9673817951
Atomization enthalpy at 298.15 K (kcal/mol): -1744.043921317
Atomization free energy at 298.15 K (kcal/mol): -1602.1070330981