Molecule SMILES: O=C1OCC11CC=CC1
Rotational constants A, B, C (GHz): 3.23655, 1.3007, 1.22554
Dipole moment mu (Debye): 3.9937
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1069.8393
Zero-point vibrational energy (Hartree): 0.137332
Internal energy at 0 K (Hartree): -421.864118
Internal energy at 298.15 K (Hartree): -421.856613
Enthalpy at 298.15 K (Hartree): -421.855669
Free energy at 298.15 K (Hartree): -421.896652
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1760.3961783481
Atomization energy at 298.15 K (kcal/mol): -1770.796512514
Atomization enthalpy at 298.15 K (kcal/mol): -1780.279428522
Atomization free energy at 298.15 K (kcal/mol): -1644.671596077