Molecule SMILES: CCC(C)C1CO1
Rotational constants A, B, C (GHz): 5.45955, 1.55048, 1.37647
Dipole moment mu (Debye): 1.6625
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 947.125
Zero-point vibrational energy (Hartree): 0.170474
Internal energy at 0 K (Hartree): -310.903412
Internal energy at 298.15 K (Hartree): -310.895116
Enthalpy at 298.15 K (Hartree): -310.894172
Free energy at 298.15 K (Hartree): -310.936101
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1728.740231825
Atomization energy at 298.15 K (kcal/mol): -1740.420684351
Atomization enthalpy at 298.15 K (kcal/mol): -1751.090847387
Atomization free energy at 298.15 K (kcal/mol): -1604.8812503871