Molecule SMILES: CCC1(C)C2OC1C2=O
Rotational constants A, B, C (GHz): 3.255, 1.25212, 1.08125
Dipole moment mu (Debye): 3.1447
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1174.3766
Zero-point vibrational energy (Hartree): 0.156745
Internal energy at 0 K (Hartree): -422.971928
Internal energy at 298.15 K (Hartree): -422.962995
Enthalpy at 298.15 K (Hartree): -422.96205
Free energy at 298.15 K (Hartree): -423.005396
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1827.7053037241
Atomization energy at 298.15 K (kcal/mol): -1838.986660526
Atomization enthalpy at 298.15 K (kcal/mol): -1849.654941035
Atomization free energy at 298.15 K (kcal/mol): -1699.1958530871